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Sample records for fullerene c60 nano-fluids

  1. An Experimental study of Fullerene (C60) Nano-fluids on Pool Boiling Conditions

    International Nuclear Information System (INIS)

    Melani, Ai; Shin, Byoong Su; Chang, Soon Heung

    2009-01-01

    Critical heat flux (CHF) is directly related to the performance of the system since CHF limits the heat transfer of a heat transfer system. Significant enhancement of CHF allows reliable operation of equipment with more margins to operational limit and more economic cost saving. The previous results show that the nano-fluids significantly enhanced pool boiling CHF compared to pure water. It was supposed that CHF enhancement was due to increased thermal conductivity of fluids, change of bubble shape and behavior, and nano-particle coating of the boiling surface. The previous researches also show that mainly the pool boiling experiment was employed metal particles. Fullerene (C 60 ) is a novel carbon allotrope that was first discovered in 1985 by a winner noble 'Sir Harold W.Kroto, Richard E. Smalley and Robert F.Curl Jr'. In this study we report the first CHF experiment in pool boiling conditions using Fullerene (C 60 ) nanofluids

  2. Preparation and biodistribution of radiolabeled fullerene C60 nanocrystals

    International Nuclear Information System (INIS)

    Nikolic, Nadezda; Vranjes-Duric, Sanja; Jankovic, Drina; Dokic, Divna; Mirkovic, Marija; Bibic, Natasa; Trajkovic, Vladimir

    2009-01-01

    The present study describes for the first time a procedure for the radiolabeling of fullerene (C 60 ) nanocrystals (nanoC 60 ) with Na 125 I, as well as the biodistribution of radiolabeled nanoC 60 ( 125 I-nanoC 60 ). The solvent exchange method with tetrahydrofuran was used to make colloidal water suspensions of radiolabeled nanoC 60 particles. The radiolabeling procedure with the addition of Na 125 I to tetrahydrofuran during dissolution of C 60 gave a higher radiochemical yield of radiolabeled nanoC 60 particles in comparison to the second option, in which Na 125 I was added after C 60 was dissolved. Using photon correlation spectroscopy and transmission electron microscopy, 125 I-nanoC 60 particles were found to have a crystalline structure and a mean diameter of 200-250 nm. The 125 I-nanoC 60 had a particularly high affinity for human serum albumin, displaying 95% binding efficiency after 1 h. Biodistribution studies of 125 I-nanoC 60 in rats indicated significant differences in tissue accumulation of 125 I-nanoC 60 and the radioactive tracer Na 125 I. The higher accumulation of radiolabeled nanoC 60 was observed in liver and spleen, while accumulation in thyroid, stomach, lungs and intestines was significantly lower in comparison to Na 125 I. In addition to being useful for testing the biological distribution of nanoC 60 , the described radiolabeling procedure might have possible applications in cancer radiotherapy.

  3. Intraperitoneal Exposure to Nano/Microparticles of Fullerene (C60) Increases Acetylcholinesterase Activity and Lipid Peroxidation in Adult Zebrafish (Danio rerio) Brain

    Science.gov (United States)

    Dal Forno, Gonzalo Ogliari; Kist, Luiza Wilges; de Azevedo, Mariana Barbieri; Fritsch, Rachel Seemann; Pereira, Talita Carneiro Brandão; Britto, Roberta Socoowski; Guterres, Sílvia Stanisçuaski; Külkamp-Guerreiro, Irene Clemes; Bonan, Carla Denise; Monserrat, José María; Bogo, Maurício Reis

    2013-01-01

    Even though technologies involving nano/microparticles have great potential, it is crucial to determine possible toxicity of these technological products before extensive use. Fullerenes C60 are nanomaterials with unique physicochemical and biological properties that are important for the development of many technological applications. The aim of this study was to evaluate the consequences of nonphotoexcited fullerene C60 exposure in brain acetylcholinesterase expression and activity, antioxidant responses, and oxidative damage using adult zebrafish as an animal model. None of the doses tested (7.5, 15, and 30 mg/kg) altered AChE activity, antioxidant responses, and oxidative damage when zebrafish were exposed to nonphotoexcited C60 nano/microparticles during 6 and 12 hours. However, adult zebrafish exposed to the 30 mg/kg dose for 24 hours have shown enhanced AChE activity and augmented lipid peroxidation (TBARS assays) in brain. In addition, the up-regulation of brain AChE activity was neither related to the transcriptional control (RT-qPCR analysis) nor to the direct action of nonphotoexcited C60 nano/microparticles on the protein (in vitro results) but probably involved a posttranscriptional or posttranslational modulation of this enzymatic activity. Taken together these findings provided further evidence of toxic effects on brain after C60 exposure. PMID:23865059

  4. Fullerene C[sub 60

    Energy Technology Data Exchange (ETDEWEB)

    Koruga, D; Hameroff, S; Sundareshan, M [Univ. of Arizona, Tucson, AZ (United States); Withers, J; Loutfy, R [MER Corp., Tucson, AZ (United States)

    1993-01-01

    This book, one of the first to be published in the exciting field of fullerenes, includes a short history of scientific discovery, as well as one possible answer to the question: for what purposes can C[sub 60] be utilized. The book opens with a review of the life of Buckminster Fuller. Modern history of fivefold symmetry and the icosahedron began between 1984 and 1985, when Shechtman and his research team opened a new branch in crystallography (fivefold symmetry) and when the Kroto/Smalley research team discovered the C[sub 60] molecule (truncated icosahedron). Production of solid C[sub 60] by the Huffman/Kraeschner research team in 1990 provided a new stimulus for research by producing C[sub 60] in macroscopic amounts for use by the scientific and technological community. This achievement led to developments such as Koruga's August 1992 creation of the dimer C[sub 116] using scanning tunneling engineering and Loutfy's hydrogenation of C[sub 60] and construction of the first Ni/C[sub 60] rechargeable batteries in December 1992. New inventions based on C[sub 60] will continue to be forthcoming, particularly in the areas of superconductivity, quantum devices, and molecular electronic devices. Discovery of the C[sub 60] molecule (Kroto/Smalley), production of solid C[sub 60] (Huffman/Kraeschmer) and technological inventions such as C[sub 116] (Koruga) have been chance discoveries. A short history of these discoveries is detailed in the book along with the results of the authors' Fullerene research efforts, including atomic resolution images of Fullerene C[sub 60], Ni/C[sub 60] batteries, nanotechnology of C[sub 60], comparison of C[sub 60] with biological systems, and others. As Fullerene C[sub 60] will require control engineering, an overview of control systems, in particular, general and optimal control of the Schroedinger equation, is contained. Some experimental and theoretical work of other researchers are also presented. 140 figs., 4 tabs., 342 refs.

  5. Fullerene C60 and graphene photosensibiles for photodynamic virus inactivation

    Science.gov (United States)

    Belousova, I.; Hvorostovsky, A.; Kiselev, V.; Zarubaev, V.; Kiselev, O.; Piotrovsky, L.; Anfimov, P.; Krisko, T.; Muraviova, T.; Rylkov, V.; Starodubzev, A.; Sirotkin, A.; Grishkanich, A.; Kudashev, I.; Kancer, A.; Kustikova, M.; Bykovskaya, E.; Mayurova, A.; Stupnikov, A.; Ruzankina, J.; Afanasyev, M.; Lukyanov, N.; Redka, D.; Paklinov, N.

    2018-02-01

    A solid-phase photosensitizer based on aggregated C60 fullerene and graphene oxide for photodynamic inactivation of pathogens in biological fluids was studied. The most promising technologies of inactivation include the photodynamic effect, which consists in the inactivation of infectious agents by active oxygen forms (including singlet oxygen), formed when light is activated by the photosensitizer introduced into the plasma. Research shows features of solid-phase systems based on graphene and fullerene C60 oxide, which is a combination of an effective inactivating pathogens (for example, influenza viruses) reactive oxygen species formed upon irradiation of the photosensitizer in aqueous and biological fluids, a high photostability fullerene coatings and the possibility of full recovery photosensitizer from the biological environment after the photodynamic action.

  6. Recent Advances in Electrochemical Biosensors Based on Fullerene-C60 Nano-Structured Platforms.

    Science.gov (United States)

    Pilehvar, Sanaz; De Wael, Karolien

    2015-11-23

    Nanotechnology is becoming increasingly important in the field of (bio)sensors. The performance and sensitivity of biosensors is greatly improved with the integration of nanomaterials into their construction. Since its first discovery, fullerene-C60 has been the object of extensive research. Its unique and favorable characteristics of easy chemical modification, conductivity, and electrochemical properties has led to its tremendous use in (bio)sensor applications. This paper provides a concise review of advances in fullerene-C60 research and its use as a nanomaterial for the development of biosensors. We examine the research work reported in the literature on the synthesis, functionalization, approaches to nanostructuring electrodes with fullerene, and outline some of the exciting applications in the field of (bio)sensing.

  7. Detection of fullerenes (C60 and C70) in commercial cosmetics

    International Nuclear Information System (INIS)

    Benn, Troy M.; Westerhoff, Paul; Herckes, Pierre

    2011-01-01

    Detection methods are necessary to quantify fullerenes in commercial applications to provide potential exposure levels for future risk assessments of fullerene technologies. The fullerene concentrations of five cosmetic products were evaluated using liquid chromatography with mass spectrometry to separate and specifically detect C 60 and C 70 from interfering cosmetic substances (e.g., castor oil). A cosmetic formulation was characterized with transmission electron microscopy, which confirmed that polyvinylpyrrolidone encapsulated C 60 . Liquid-liquid extraction of fullerenes from control samples approached 100% while solid-phase and sonication in toluene extractions yielded recoveries of 27-42%. C 60 was detected in four commercial cosmetics ranging from 0.04 to 1.1 μg/g, and C 70 was qualitatively detected in two samples. A single-use quantity of cosmetic (0.5 g) may contain up to 0.6 μg of C 60 , demonstrating a pathway for human exposure. Steady-state modeling of fullerene adsorption to biosolids is used to discuss potential environmental releases from wastewater treatment systems. - Highlights: → Fullerenes were detected in cosmetics up to 1.1 μg/g. → Liquid-liquid extraction efficiently recovers fullerenes in cosmetic matrices. → Solid-phase extraction reduces LC-MS detection interferences for C60. → Cosmetics can increase human and environmental fullerene exposures. - Fullerenes were detected in cosmetics with liquid chromatography-mass spectrometry up to 1.1 μg/g, demonstrating a source for human/environmental exposure.

  8. Comparative computational study of interaction of C60-fullerene and tris-malonyl-C60-fullerene isomers with lipid bilayer: relation to their antioxidant effect.

    Directory of Open Access Journals (Sweden)

    Marine E Bozdaganyan

    Full Text Available Oxidative stress induced by excessive production of reactive oxygen species (ROS has been implicated in the etiology of many human diseases. It has been reported that fullerenes and some of their derivatives-carboxyfullerenes-exhibits a strong free radical scavenging capacity. The permeation of C60-fullerene and its amphiphilic derivatives-C3-tris-malonic-C60-fullerene (C3 and D3-tris-malonyl-C60-fullerene (D3-through a lipid bilayer mimicking the eukaryotic cell membrane was studied using molecular dynamics (MD simulations. The free energy profiles along the normal to the bilayer composed of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC for C60, C3 and D3 were calculated. We found that C60 molecules alone or in clusters spontaneously translocate to the hydrophobic core of the membrane and stay inside the bilayer during the whole period of simulation time. The incorporation of cluster of fullerenes inside the bilayer changes properties of the bilayer and leads to its deformation. In simulations of the tris-malonic fullerenes we discovered that both isomers, C3 and D3, adsorb at the surface of the bilayer but only C3 tends to be buried in the area of the lipid headgroups forming hydrophobic contacts with the lipid tails. We hypothesize that such position has implications for ROS scavenging mechanism in the specific cell compartments.

  9. The nano-science of C60 molecule

    International Nuclear Information System (INIS)

    Rafii-Tabar, H.

    2002-01-01

    Over the past few years, nano-science and its associated nano-technology have emerged into prominence in research institutions across the world. They have brought about new scientific and engineering paradigms, allowing for the manipulation of single atoms and molecules, designing and fabricating new materials, atom-by-atom, and devices that operate on significantly reduced time and length scales. One important area of research in nano-science and nano technology is carbon-based physics in the form of fullerene physics. The C 6 0 molecule, and other cage-like fullerenes, together with carbon nano tubes provide objects that can be combined to generate three-dimensional functional structures for use in the anticipated nano-technology of future. The unique properties of C 6 0 can also be exploited in designing nano-phase thin films with applications in nano-scope device technology and processes such as nano-lithography. This requires a deep understanding of the highly complex process of adsorption of this molecule on a variety of substrates. We review the field of nano-scale nucleation and growth of C 6 0 molecules on some of the technologically important substrates. In addition to experimental results, the results of a set of highly accurate computational simulations are also reported

  10. Affine Fullerene C60 in a GS-Quasigroup

    Directory of Open Access Journals (Sweden)

    Vladimir Volenec

    2014-01-01

    Full Text Available It will be shown that the affine fullerene C60, which is defined as an affine image of buckminsterfullerene C60, can be obtained only by means of the golden section. The concept of the affine fullerene C60 will be constructed in a general GS-quasigroup using the statements about the relationships between affine regular pentagons and affine regular hexagons. The geometrical interpretation of all discovered relations in a general GS-quasigroup will be given in the GS-quasigroup C(1/2(1+5.

  11. Fulereno[C60]: química e aplicações Fullerene C60: chemistry and applications

    Directory of Open Access Journals (Sweden)

    Leandro José dos Santos

    2010-01-01

    Full Text Available Fullerene chemistry has become a very active research field in the two last decades, largely because of the exceptional properties of the C60 molecule and the variety of fullerene derivatives that appear to be possible. In this review, a general analysis of fullerene C60 reactivity is performed. The principal methods for the covalent modification of this fascinating carbon cage are presented. The prospects of using fullerene derivatives as medicinal drugs and photoactive materials in light converting devices are demonstrated.

  12. Neuronal uptake and intracellular superoxide scavenging of a fullerene (C60)-poly(2-oxazoline)s nanoformulation

    KAUST Repository

    Tong, Jing

    2011-05-01

    Fullerene, the third allotrope of carbon, has been referred to as a "radical sponge" because of its powerful radical scavenging activities. However, the hydrophobicity and toxicity associated with fullerene limits its application as a therapeutic antioxidant. In the present study, we sought to overcome these limitations by generating water-soluble nanoformulations of fullerene (C(60)). Fullerene (C(60)) was formulated with poly(N-vinyl pyrrolidine) (PVP) or poly(2-alkyl-2-oxazoline)s (POx) homopolymer and random copolymer to form nano-complexes. These C(60)-polymer complexes were characterized by UV-vis spectroscopy, infrared spectroscopy (IR), dynamic light scattering (DLS), atomic force microscopy (AFM) and transmission electron microscopy (TEM). Cellular uptake and intracellular distribution of the selected formulations in catecholaminergic (CATH.a) neurons were examined by UV-vis spectroscopy, immunofluorescence and immunogold labeling. Electron paramagnetic resonance (EPR) spectroscopy was used to determine the ability of these C(60)-polymer complexes to scavenge superoxide. Their cytotoxicity was evaluated in three different cell lines. C(60)-POx and C(60)-PVP complexes exhibited similar physicochemical properties and antioxidant activities. C(60)-poly(2-ethyl-2-oxazoline) (PEtOx) complex, but not C(60)-PVP complex, were efficiently taken up by CATH.a neurons and attenuated the increase in intra-neuronal superoxide induced by angiotensin II (Ang II) stimulation. These results show that C(60)-POx complexes are non-toxic, neuronal cell permeable, superoxide scavenging antioxidants that might be promising candidates for the treatment of brain-related diseases associated with increased levels of superoxide.

  13. An experimental study on pool boiling characteristics of carbon nano tube (CNT) and fullerene (C-60) nanofluids

    International Nuclear Information System (INIS)

    Ai, Melani

    2009-02-01

    In recent years, it was found that pool boiling critical heat flux (CHF) increases in nanofluids. The CHF conditions are important for safe and economic design of many heat transfer units including nuclear reactor. In this study, our objective is to evaluate the impact of Carbone Nano Tubes (Singlewalled CNTs and Multiwalled CNTs) and Fullerene (C-60) nanofluids at different particle concentration on pool boiling critical heat flux experimentally at saturated conditions. Multiwalled CNT and fullerene (C-60) added in the pure water at three volume concentrations (0.01%, 0.001%, and 0.0001%). Singlewalled CNT nanoparticles added in the pure water at two volume concentrations (0.0005%, and 0.0001%). For the dispersion of nanoparticles in pure water, several treatments were performed. Multiwalled CNTs and Fullerene (C-60) prepared using acid treatment, meanwhile two treatment are using for Singlewalled CNTs: (1)Singlewalled CNTs prepared using polymer treatment, (2)Singlewalled CNTs prepared using pre polymerization of micelle treatment. The zeta potential of CNTs and Fullerene nanofluids were in the range of 13-71 mV. The zeta potential of nanofluids was constant for more than one month. It concludes that the treatment has been succeeded produces water dispersible CNTs and Fullerene nanofluids with good stability. The critical heat flux (CHFs) of the solution is enhanced greatly for all nanofluids. Enhanced (∼167.9%) CHF was observed for solutions with Multiwalled CNT nanoparticles with concentration 0.01 vol%. Enhanced (∼109.4%) CHF was observed for solutions with Singlewalled CNT nanoparticles with concentration 0.0005 vol%. Enhanced (∼108.9%) CHF was observed for solutions with Fullerene nanoparticles with concentration 0.01 vol%. The pool boiling Heat Transfer Coefficient (HTCs) of the CNTs nanofluids are lower than those of pure water in the entire nucleate boiling regime. On the other hand, the pool boiling HTCs of Fullerene nanofluids are higher than

  14. Modest vasomotor dysfunction induced by low doses of C60 fullerenes in apolipoprotein E knockout mice with different degree of atherosclerosis

    Directory of Open Access Journals (Sweden)

    Loft Steffen

    2009-02-01

    Full Text Available Abstract Background Exposure to small size particulate matter in urban air is regarded as a risk factor for cardiovascular effects, whereas there is little information about the impact on the cardiovascular system by exposure to pure carbonaceous materials in the nano-size range. C60 fullerenes are nano-sized particles that are expected to have a widespread use, including cosmetics and medicines. Methods We investigated the association between intraperitoneal injection of pristine C60 fullerenes and vasomotor dysfunction in the aorta of 11–13 and 40–42 weeks old apolipoprotein E knockout mice (apoE-/- with different degree of atherosclerosis. Results The aged apoE-/-mice had lower endothelium-dependent vasorelaxation elicited by acetylcholine in aorta segments mounted in myographs and the phenylephrine-dependent vasoconstriction response was increased. One hour after an intraperitoneal injection of 0.05 or 0.5 mg/kg of C60 fullerenes, the young apoE-/- mice had slightly reduced maximal endothelium-dependent vasorelaxation. A similar tendency was observed in the old apoE-/- mice. Hampered endothelium-independent vasorelaxation was also observed as slightly increased EC50 of sodium nitroprusside-induced vasorelaxation response in young apoE-/- mice. Conclusion Treatment with C60 fullerenes affected mainly the response to vasorelaxation in young apoE-/- mice, whereas the vasomotor dysfunction in old apoE-/- mice with more advanced atherosclerosis was less affected by acute C60 fullerene treatment. These findings represent an important step in the hazard characterization of C60 fullerenes by showing that intraperitoneal administration is associated with a moderate decrease in the vascular function of mice with atherosclerosis.

  15. Formation of clusters composed of C60 molecules via self-assembly in critical fluids

    International Nuclear Information System (INIS)

    Fukuda, Takahiro; Ishii, Koji; Kurosu, Shunji; Whitby, Raymond; Maekawa, Toru

    2007-01-01

    Fullerenes are promising candidates for intelligent, functional nanomaterials because of their unique mechanical, electronic and chemical properties. However, it is necessary to invent some efficient but relatively simple methods of producing structures composed of fullerenes for the development of nanomechatronic, nanoelectronic and biochemical devices and sensors. In this paper, we show that various structures such as straight fibres, networks formed by fibres, wide sheets and helical structures, which are composed of C 60 molecules, are created by placing C 60 -crystals in critical ethane, carbon dioxide and xenon even though C 60 molecules do not dissolve or disperse in the above fluids. It is supposed, judging by the intermolecular potentials between C 60 and C 60 , between C 60 and ethane, and between ethane and ethane, that C 60 -clusters grow with the assistance of solvent molecules, which are trapped between C 60 molecules under critical conditions. This room-temperature self-assembly cluster growth process in critical fluids may open up a new methodology of forming structures built up with fullerenes without the need for any ultra-fine processing technologies

  16. Production of anti-fullerene C{sub 60} polyclonal antibodies and study of their interaction with a conjugated form of fullerene

    Energy Technology Data Exchange (ETDEWEB)

    Hendrickson, O. D., E-mail: odhendrick@gmail.com; Fedyunina, N. S. [Russian Academy of Sciences, Institute of Biochemistry (Russian Federation); Martianov, A. A. [Moscow State University (Russian Federation); Zherdev, A. V.; Dzantiev, B. B. [Russian Academy of Sciences, Institute of Biochemistry (Russian Federation)

    2011-09-15

    The aim of this study was to produce anti-fullerene C{sub 60} antibodies for the development of detection systems for fullerene C{sub 60} derivatives. To produce anti-fullerene C{sub 60} antibodies, conjugates of the fullerene C{sub 60} carboxylic derivative with thyroglobulin, soybean trypsin inhibitor, and bovine serum albumin were synthesized by carbodiimide activation and characterized. Immunization of rabbits by the conjugates led to the production of polyclonal anti-fullerene antibodies. The specificity of the immune response to fullerene was investigated. Indirect competitive immunoenzyme assay was developed for the determination of conjugated fullerene with detection limits of 0.04 ng/mL (calculated for coupled C{sub 60}) and 0.4 ng/mL (accordingly to total fullerene-protein concentration).

  17. C{sub 60} fullerene decoration of carbon nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Demin, V. A., E-mail: victordemin88@gmail.com [Russian Academy of Sciences, Emanuel Institute of Biochemical Physics (Russian Federation); Blank, V. D.; Karaeva, A. R.; Kulnitskiy, B. A.; Mordkovich, V. Z. [Technological Institute for Superhard and Novel Carbon Materials (Russian Federation); Parkhomenko, Yu. N. [National University of Science and Technology MISiS (Russian Federation); Perezhogin, I. A.; Popov, M. Yu. [Technological Institute for Superhard and Novel Carbon Materials (Russian Federation); Skryleva, E. A. [National University of Science and Technology MISiS (Russian Federation); Urvanov, S. A. [Technological Institute for Superhard and Novel Carbon Materials (Russian Federation); Chernozatonskii, L. A. [Russian Academy of Sciences, Emanuel Institute of Biochemical Physics (Russian Federation)

    2016-12-15

    A new fully carbon nanocomposite material is synthesized by the immersion of carbon nanotubes in a fullerene solution in carbon disulfide. The presence of a dense layer of fullerene molecules on the outer nanotube surface is demonstrated by TEM and XPS. Fullerenes are redistributed on the nanotube surface during a long-term action of an electron beam, which points to the existence of a molecular bond between a nanotube and fullerenes. Theoretical calculations show that the formation of a fullerene shell begins with the attachment of one C{sub 60} molecule to a defect on the nanotube surface.

  18. Improved spectrophotometric analysis of fullerenes C60 and C70 in high-solubility organic solvents.

    Science.gov (United States)

    Törpe, Alexander; Belton, Daniel J

    2015-01-01

    Fullerenes are among a number of recently discovered carbon allotropes that exhibit unique and versatile properties. The analysis of these materials is of great importance and interest. We present previously unreported spectroscopic data for C60 and C70 fullerenes in high-solubility solvents, including error bounds, so as to allow reliable colorimetric analysis of these materials. The Beer-Lambert-Bouguer law is found to be valid at all wavelengths. The measured data were highly reproducible, and yielded high-precision molar absorbance coefficients for C60 and C70 in o-xylene and o-dichlorobenzene, which both exhibit a high solubility for these fullerenes, and offer the prospect of improved extraction efficiency. A photometric method for a C60/C70 mixture analysis was validated with standard mixtures, and subsequently improved for real samples by correcting for light scattering, using a power-law fit. The method was successfully applied to the analysis of C60/C70 mixtures extracted from fullerene soot.

  19. C(60 fullerene prevents genotoxic effects of doxorubicin in human lymphocytes in vitro

    Directory of Open Access Journals (Sweden)

    K. S. Afanasieva

    2015-02-01

    Full Text Available The self-ordering of C60 fullerene, doxorubicin and their mixture precipitated from aqueous solutions was investigated using atomic-force microscopy. The results suggest the complexation between the two compounds. The genotoxicity of doxorubicin in complex with C60 fullerene60+Dox was evaluated in vitro with comet assay using human lymphocytes. The obtained results show that the C60 fullerene prevents the toxic effect of Dox in normal cells and, thus, С60+Dox complex might be proposed for biomedical application.

  20. Semi-flexible polymer engendered aggregation/dispersion of fullerene (C60) nano-particles: An atomistic investigation

    Science.gov (United States)

    Kumar, Sunil; Pattanayek, Sudip K.

    2018-06-01

    Semi flexible polymer chain has been modeled by choosing various values of persistent length (stiffness). As the polymer chain stiffness increases, the shape of polymer chain changes from globule to extended cigar to toroid like structure during cooling from a high temperature. The aggregation of fullerene nano-particles is found to depend on the morphology of polymer chain. To maximize, the number of polymer bead-nanoparticle contacts, all nano-particle have positioned inside the polymer globule. To minimize, the energy penalty, due to bending of the polymer chain, all nano-particle have positioned on the surface of the polymer's cigar and toroid morphology.

  1. Competitive photometric enzyme immunoassay for fullerene C60 and its derivatives using a fullerene conjugated to horseradish peroxidase

    International Nuclear Information System (INIS)

    Hendrickson, Olga D.; Smirnova, Natalya I.; Zherdev, Anatoly V.; Dzantiev, Boris B.; Sveshnikov, Peter G.

    2016-01-01

    The article describes a highly sensitive single-step microplate enzyme immunoassay of the ELISA type for fullerene C 60 and its derivatives. Monoclonal anti-fullerene antibodies and a conjugate between fullerene and horseradish peroxidase were used as specific reagents. A direct competitive ELISA was carried out that was based on antibodies immobilized in the well of a microtiter plate, a peroxidase-labeled antigen, and detection via the dye formed from 3,3′,5,5′-tetramethylbenzidine and hydrogen peroxide. Both pristine fullerene C 60 and its water-soluble forms can be determined. The detection limits are 1.5 ng∙mL −1 for fullerene C 60 , and between 0.1 and 1.3 ng∙mL −1 for its derivatives. This ELISA format allows for almost two-fold reduction of the time needed for the assay in comparison to indirect scheme with labeled antibodies. (author)

  2. Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C60 fullerene using Nano-QSPR

    Directory of Open Access Journals (Sweden)

    Piotr Urbaszek

    2017-03-01

    Full Text Available Many technological implementations in the field of nanotechnology have involved carbon nanomaterials, including fullerenes such as the buckminsterfullerene, C60. The unprecedented properties of such organic nanomaterials (in particular their large surface area gained extensive attention for their potential use as organic pollutant sorbents. Sorption interactions can be very hazardous and useful at the same time. This work investigates the influence of halogenation by bromine and/or chlorine in dibenzo-p-dioxins on their sorption ability on the C60 fullerene surface. Halogenated dibenzo-p-dioxins (PXDDs, where X = Br or Cl are ever-present in the environment and accidently produced in many technological processes in only approximately known quantities. If all combinatorial Br and/or Cl dioxin substitution possibilities are present in the environment, the experimental characterization and investigation of sorbent effectiveness is more than difficult. In this work, we have developed a quantitative structure–property relationship (QSPR model (R2 = 0.998, predicting the adsorption energy [kcal/mol] for 1,701 PXDDs adsorbed on C60 (PXDD@C60. Based on the QSPR model reported herein, we concluded that the lowest energy PXDD@C60 complexes are those that the World Health Organization (WHO considers to be less dangerous with respect to the aryl hydrocarbon receptor (AhR toxicity mechanism. Therefore, the effectiveness of fullerenes as sorbent agents may be underestimated as sorption could be less effective for toxic congeners than previously believed.

  3. Continuum modeling investigation of gigahertz oscillators based on a C60 fullerene inside cyclic peptide nanotubes

    Science.gov (United States)

    Sadeghi, F.; Ansari, R.; Darvizeh, M.

    2016-02-01

    Research concerning the fabrication of nano-oscillators with operating frequency in the gigahertz (GHz) range has become a focal point in recent years. In this paper, a new type of GHz oscillators is introduced based on a C60 fullerene inside a cyclic peptide nanotube (CPN). To study the dynamic behavior of such nano-oscillators, using the continuum approximation in conjunction with the 6-12 Lennard-Jones (LJ) potential function, analytical expressions are derived to determine the van der Waals (vdW) potential energy and interaction force between the two interacting molecules. Employing Newton's second law, the equation of motion is solved numerically to arrive at the telescopic oscillatory motion of a C60 fullerene inside CPNs. It is shown that the fullerene molecule exhibits different kinds of oscillation inside peptide nanotubes which are sensitive to the system parameters. Furthermore, for the precise evaluation of the oscillation frequency, a novel semi-analytical expression is proposed based on the conservation of the mechanical energy principle. Numerical results are presented to comprehensively study the effects of the number of peptide units and initial conditions (initial separation distance and velocity) on the oscillatory behavior of C60 -CPN oscillators. It is found out that for peptide nanotubes comprised of one unit, the maximum achievable frequency is obtained when the inner core oscillates with respect to its preferred positions located outside the tube, while for other numbers of peptide units, such frequency is obtained when the inner core oscillates with respect to the preferred positions situated in the space between the two first or the two last units. It is further found out that four peptide units are sufficient to obtain the optimal frequency.

  4. Modified denatured lysozyme effectively solubilizes fullerene c60 nanoparticles in water

    Science.gov (United States)

    Siepi, Marialuisa; Politi, Jane; Dardano, Principia; Amoresano, Angela; De Stefano, Luca; Monti, Daria Maria; Notomista, Eugenio

    2017-08-01

    Fullerenes, allotropic forms of carbon, have very interesting pharmacological effects and engineering applications. However, a very low solubility both in organic solvents and water hinders their use. Fullerene C60, the most studied among fullerenes, can be dissolved in water only in the form of nanoparticles of variable dimensions and limited stability. Here the effect on the production of C60 nanoparticles by a native and denatured hen egg white lysozyme, a highly basic protein, has been systematically studied. In order to obtain a denatured, yet soluble, lysozyme derivative, the four disulfides of the native protein were reduced and exposed cysteines were alkylated by 3-bromopropylamine, thus introducing eight additional positive charges. The C60 solubilizing properties of the modified denatured lysozyme proved to be superior to those of the native protein, allowing the preparation of biocompatible highly homogeneous and stable C60 nanoparticles using lower amounts of protein, as demonstrated by dynamic light scattering, transmission electron microscopy and atomic force microscopy studies. This lysozyme derivative could represent an effective tool for the solubilization of other carbon allotropes.

  5. Photochemical reactivity of aqueous fullerene clusters: C{sub 60} versus C{sub 70}

    Energy Technology Data Exchange (ETDEWEB)

    Hou, Wen-Che, E-mail: whou@mail.ncku.edu.tw; Huang, Shih-Hong

    2017-01-15

    Highlights: • Aqueous C{sub 60} and C{sub 70} clusters (nC{sub 60} and nC{sub 70}) formed through direct mixing with water adopted a face-centered cubic crystal structure. • The AQYs of nC{sub 60} were greater than those of nC{sub 70}. • Both nC{sub 60} and nC{sub 70} lost considerable organic carbon contents (>80%) after ∼8 months of outdoor sunlight irradiation. • The intermediate photoproducts of nC{sub 60} and nC{sub 70} exhibited an increased content of oxygen-containing functionalities. - Abstract: Over the past few years, there has been a strong interest in exploring the potential impact of fullerenes in the environment. Despite that both C{sub 60} and C{sub 70} have been detected in environmental matrices, the research on the impact of higher fullerenes, such as C{sub 70,} has been largely missing. This study evaluated and compared the phototransformation of aqueous C{sub 60} and C{sub 70} clusters (nC{sub 60} and nC{sub 70}) and their {sup 1}O{sub 2} production under sunlight and lamp light irradiation (315 nm, 360 nm and 420 nm). The nC{sub 60} and nC{sub 70} samples formed by direct mixing with water adopted a face-centered cubic (FCC) crystal structure. The apparent quantum yields (AQYs) of fullerene phototransformed were relatively constant over the examined wavelengths, while {sup 1}O{sub 2} production AQYs decreased with increased wavelengths. The long-term fate studies with outdoor sunlight indicated that both nC{sub 60} and nC{sub 70} lost considerable organic carbon contents (>80%) in water after ∼8 months of irradiation and that the intermediate photoproducts of nC{sub 60} and nC{sub 70} exhibited a progressively increased level of oxygen-containing functionalities. Overall, the study indicates that nC{sub 70} can be photochemically removed under sunlight conditions and that the photoreactivity of nC{sub 60} based on AQYs is greater than that of nC{sub 70}.

  6. Development and Characterization of Biocompatible Fullerene [C60]/Amphiphilic Block Copolymer Nanocomposite

    Directory of Open Access Journals (Sweden)

    Alok Chaurasia

    2015-01-01

    Full Text Available We report a supramolecular process for the synthesis of well-defined fullerene (C60/polymer colloid nanocomposites in an aqueous solution via complex formation. A biocompatible triblock poly(4-vinylpyridine-b-polyethylene-b-poly(4-vinylpyridine, P4VP8-b-PEO105-b-P4VP8, was synthesized by atom transfer radical polymerization. The block copolymer formed complexes with C60 in toluene and resulted in fullerene assembly in cluster form. Nanocomposite dispersion in an aqueous solution could be obtained using an aged solution of the polymer/C60/toluene solution by a solvent evaporation technique. The UV-Vis and FTIR spectroscopy confirmed the complex formation of fullerene with the polymer which plays a significant role in controlling the PDI and size of polymer/C60 micelles in the toluene solution. The particle size and morphology of P4VP8-b-PEO105-b-P4VP8 and P4VP8-b-PEO105-b-P4VP8/C60 mixture were studied by dynamic light scattering (DLS and transmission electron microscopy (TEM. In a cytotoxicity test, both pure polymer and the resulting polymer/C60 composite in water showed more than 90% cell viability at 1 mg/mL concentration.

  7. In-Silico Study Of Water Soluble C60-Fullerene Derivatives And Different Drug Targets

    Directory of Open Access Journals (Sweden)

    Mohammad Teimouri

    2015-08-01

    Full Text Available Fullerene C60 is a unique carbon molecule that adopts a sphere shape. It has been proved that fullerene and some of its derivatives several disease targets. Fullerene itself is insoluble in water. So fullerene application is hindered in medical field. In this study a literature search was performed and all derivatives were collected. The fullerene binding protein previously reported in literature were also retrieved from protein databank. The docking study were performed with fullerene derivatives and its binding proteins. The selected proteins include Voltage-Gated Potassium Channel estrogenic 17beta-hydroxysteroid dehydrogenase and monoclonal anti-progesterone antibody. The binding affinity and binding free energy were computed for these proteins and fullerene derivatives complexes. The binding affinity and binding free energy calculation of the co-crystal ligands were also carried out. The results show the good fitting of fullerene derivatives in the active site of different proteins. The binding affinities and binding free energies of fullerene derivatives are better. The present study gives a detail information about the binding mode of C60 derivatives. The finding will be helpful in fullerene-based drug discovery and facilitate the efforts of fighting many diseases.

  8. Fate and biological effects of silver, titanium dioxide, and C60 (fullerene) nanomaterials during simulated wastewater treatment processes

    International Nuclear Information System (INIS)

    Wang, Yifei; Westerhoff, Paul; Hristovski, Kiril D.

    2012-01-01

    As engineered nanomaterials (NMs) become used in industry and commerce their loading to sewage will increase. In this research, sequencing batch reactors (SBRs) were operated with hydraulic (HRT) and sludge (SRT) retention times representative of full-scale biological WWTPs for several weeks. Under environmentally relevant NM loadings and biomass concentrations, NMs had negligible effects on ability of the wastewater bacteria to biodegrade organic material, as measured by chemical oxygen demand (COD). Carboxy-terminated polymer coated silver nanoparticles (fn-Ag) were removed less effectively (88% removal) than hydroxylated fullerenes (fullerols; >90% removal), nano TiO 2 (>95% removal) or aqueous fullerenes (nC 60 ; >95% removal). Experiments conducted over 4 months with daily loadings of nC 60 showed that nC 60 removal from solution depends on the biomass concentration. Under conditions representative of most suspended growth biological WWTPs (e.g., activated sludge), most of the NMs will accumulate in biosolids rather than in liquid effluent discharged to surface waters. Significant fractions of fn-Ag were associated with colloidal material which suggests that efficient particle separation processes (sedimentation or filtration) could further improve removal of NM from effluent.

  9. PREFACE: Fullerene Nano Materials (Symposium of IUMRS-ICA2008)

    Science.gov (United States)

    Miyazawa, Kun'ichi; Fujita, Daisuke; Wakahara, Takatsugu; Kizuka, Tokushi; Matsuishi, Kiyoto; Ochiai, Yuichi; Tachibana, Masaru; Ogata, Hironori; Mashino, Tadahiko; Kumashiro, Ryotaro; Oikawa, Hidetoshi

    2009-07-01

    This volume contains peer-reviewed invited and contributed papers that were presented in Symposium N 'Fullerene Nano Materials' at the IUMRS International Conference in Asia 2008 (IUMRS-ICA 2008), which was held on 9-13 December 2008, at Nagoya Congress Center, Nagoya, Japan. Over twenty years have passed since the discovery of C60 in 1985. The discovery of superconductivity of C60 in 1991 suggested infinite possibilities for fullerenes. On the other hand, a new field of nanocarbon has been developed recently, based on novel functions of the low-dimensional fullerene nanomaterials that include fullerene nanowhiskers, fullerene nanotubes, fullerene nanosheets, chemically modified fullerenes, endohedral fullerenes, thin films of fullerenes and so forth. Electrical, electrochemical, optical, thermal, mechanical and various other properties of fullerene nanomaterials have been investigated and their novel and anomalous nature has been reported. Biological properties of fullerene nanomaterials also have been investigated both in medical applications and toxicity aspects. The recent research developments of fullerene nanomaterials cover a variety of categories owing to their functional diversity. This symposium aimed to review the progress in the state-of-the-art technology based on fullerenes and to offer the forum for active interdisciplinary discussions. 24 oral papers containing 8 invited papers and 22 poster papers were presented at the two-day symposium. Topics on the social acceptance of nanomaterials including fullerene were presented on the first day of the symposium. Biological impacts of nanomaterials and the importance of standardization of nanomaterials characterization were also shown. On the second day, the synthesis, properties, functions and applications of various fullerene nanomaterials were shown in both the oral and poster presentations. We are grateful to all invited speakers and many participants for valuable contributions and active discussions

  10. C60H- an intermediate in the photochemical reduction of C60 fullerene with triethylamine

    International Nuclear Information System (INIS)

    Stasko, A.; Brezova, V.; Neudeck, A.; Bartl, A.; Dunsch, L.

    1999-01-01

    The systematic investigations on the photo reduction of C 60 fullerene and its derivatives using triethylamine and TiO 2 donors, and also other techniques, verified the formation of C 60 .- . Formation of the mono-anion a narrow EPR line (pp A = 0.1 mT) was observed. During a continuous irradiation line A is replaced with line B having g B - 2.0006 and pp B = 0.04 mT which also vanished under prolonged irradiation. But lines A and B repeated after stopping irradiation. This unusual behaviour was re-investigated in analogous EPR-NIR experiments using now a rapid NIR spectrometer. The band at 996 nm was assigned to C 60 H - . The mechanism of C 60 H - formation is discussed

  11. Effect of fullerene C(60 on ATPase activity and superprecipitation of skeletal muscle actomyosin

    Directory of Open Access Journals (Sweden)

    K. S. Andreichenko

    2013-04-01

    Full Text Available Creation of new biocompatible nanomaterials, which can exhibit the specific biological effects, is an important complex problem that requires the use of last accomplishments of biotechnology. The effect of pristine water-soluble fullerene C60 on ATPase activity and superprecipitation reaction of rabbit skeletal muscle natural actomyosin has been revealed, namely an increase of actomyosin superprecipitation and Мg2+, Са2+– and K+-ATPase activity by fullerene was investigated. We conclude that this finding offers a real possibility for the regulation of contraction-relaxation of skeletal muscle with fullerene C60.

  12. Estimation of the parameters of cytotoxicity of fullerene C60 and C60-containing composites in vitro

    International Nuclear Information System (INIS)

    Priluts'ka, S.V.; Grinyuk, Yi.Yi.; Golub, O.A.; Matishevs'ka, O.P.

    2006-01-01

    The influence of fullerene C 60 and C 60 -containing composites (on the basis of aminopropylaerosyl (ApA)) on the stability of erythrocytes to acid haemolysis and the viability of thymocytes, ascite forms of Erlich and leucosis L1210 cells is studied. The obtained results indicate the possibility to use ApA as a matrix for conjugation with other elements and for the further biological studies of composites photosensitizing the effect

  13. Surfactant-free fabrication of fullerene C{sub 60} nanotubules under shear

    Energy Technology Data Exchange (ETDEWEB)

    Vimalanathan, Kasturi; Raston, Colin L. [Flinders Centre for NanoScale Science Technology (CNST) Chemical and Physical Sciences, Flinders University, Adelaide (Australia); Shrestha, Rekha Goswami [International Centre for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), Tsukuba, Ibaraki (Japan); Zhang, Zhi; Zou, Jin [Materials Engineering and Centre for Microscopy and Microanalysis, University of Queensland, Brisbane, QLD (Australia); Nakayama, Tomonobu [International Centre for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), Tsukuba, Ibaraki (Japan); Graduate School of Pure and Applied Sciences, University of Tsukuba, Ibaraki (Japan)

    2017-07-10

    A method for controlling the self-assembly of fullerene C{sub 60} molecules into nanotubules in the fcc phase, devoid of entrapped solvent, has been established in a thin film microfluidic device. The micron length C{sub 60} nanotubules, with individual hollow diameters of 100 to 400 nm, are formed under continuous flow processing during high shear micromixing of water and a toluene solution of the fullerene, in the absence of surfactant, and without the need for further down-stream processing. TEM revealed pores on the surface of the nanotubes, and the isolated material has a much higher response to small molecule sensing than that for analogous material formed using multistep batch processing. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  14. Polymerized phase and amorphous diamond synthesized from C60 fullerene by shock compression

    International Nuclear Information System (INIS)

    Niwase, K.; Homae, T.; Nakamura, K.G.; Kondo, K.

    2006-01-01

    C 60 fullerene films were shock compressed to 23 and 52GPa. Both the recovered samples exhibit fracture into platelets and broad photoluminescence, and intensity of these increases with increasing pressure. At 23GPa, a characteristic single broad band appears at 1560-1570cm -1 , which is similar to the one found for three-dimensional (3D) polymerized C 60 fullerene under high-pressure-high-temperature treatment. At 52GPa, on the other hand, the single broad band has disappeared and a diamond peak sometimes appears, depending on platelets

  15. Self-Cleaning Photocatalytic Polyurethane Coatings Containing Modified C60 Fullerene Additives

    Directory of Open Access Journals (Sweden)

    Jeffrey G. Lundin

    2014-08-01

    Full Text Available Surfaces are often coated with paint for improved aesthetics and protection; however, additional functionalities that impart continuous self-decontaminating and self-cleaning properties would be extremely advantageous. In this report, photochemical additives based on C60 fullerene were incorporated into polyurethane coatings to investigate their coating compatibility and ability to impart chemical decontaminating capability to the coating surface. C60 exhibits unique photophysical properties, including the capability to generate singlet oxygen upon exposure to visible light; however, C60 fullerene exhibits poor solubility in solvents commonly employed in coating applications. A modified C60 containing a hydrophilic moiety was synthesized to improve polyurethane compatibility and facilitate segregation to the polymer–air interface. Bulk properties of the polyurethane films were analyzed to investigate additive–coating compatibility. Coatings containing photoactive additives were subjected to self-decontamination challenges against representative chemical contaminants and the effects of additive loading concentration, light exposure, and time on chemical decontamination are reported. Covalent attachment of an ethylene glycol tail to C60 improved its solubility and dispersion in a hydrophobic polyurethane matrix. Decomposition products resulting from oxidation were observed in addition to a direct correlation between additive loading concentration and decomposition of surface-residing contaminants. The degradation pathways deduced from contaminant challenge byproduct analyses are detailed.

  16. Carbon fullerenes (C60s) can induce inflammatory responses in the lung of mice

    International Nuclear Information System (INIS)

    Park, Eun-Jung; Kim, Hero; Kim, Younghun; Yi, Jongheop; Choi, Kyunghee; Park, Kwangsik

    2010-01-01

    Fullerenes (C60s) occur in the environment due to natural and anthropogenic sources such as volcanic eruptions, forest fires, and the combustion of carbon-based materials. Recently, production and application of engineered C60s have also rapidly increased in diverse industrial fields and biomedicine due to C60' unique physico-chemical properties, so toxicity assessment on environmental and human health is being evaluated as a valuable work. However, data related to the toxicity of C60s have not been abundant up to now. In this study, we studied the immunotoxic mechanism and change of gene expression caused by the instillation of C60s. As a result, C60s induced an increase in sub G1 and G1 arrest in BAL cells, an increase in pro-inflammatory cytokines such as IL-1, TNF-α, and IL-6, and an increase of Th1 cytokines such as IL-12 and IFN-r in BAL fluid. In addition, IgE reached the maximum at 1 day after treatment in both BAL fluid and the blood, and decreased in a time-dependent manner. Gene expression of the MHC class II (H2-Eb1) molecule was stronger than that of the MHC class I (H2-T23), and an increase in T cell distribution was also observed during the experiment period. Furthermore, cell infiltration and expression of tissue damage related genes in lung tissue were constantly observed during the experiment period. Based on this, C60s may induce inflammatory responses in the lung of mice.

  17. Structural evolution of a uranyl peroxide nano-cage fullerene: U60, at elevated pressures

    Science.gov (United States)

    Turner, K. M.; Lin, Y.; Zhang, F.; McGrail, B.; Burns, P. C.; Mao, W. L.; Ewing, R. C.

    2015-12-01

    U60 is a uranyl peroxide nano-cage that adopts a highly symmetric fullerene topology; it is topologically identical to C60. Several studies on the aqueous-phase of U60 clusters, [UO2(O2)(OH)]6060-, have shown its persistence in complex solutions and over lengthy time scales. Peroxide enhances corrosion of nuclear fuel in a reactor accident-uranyl peroxides often form near contaminated sites. U60 (Fm-3) crystallizes with approximate formula: Li68K12(OH)20[UO2(O2)(OH)]60(H2O)310. Here, we have used the diamond anvil cell (DAC) to examine U60 to understand the stability of this cluster at high pressures. We used a symmetric DAC with 300 μm culet diamonds and two different pressure-transmitting media: a mixture of methanol+ethanol and silicone oil. Using a combination of in situ Raman spectroscopy and synchrotron XRD, and electrospray ionization mass spectroscopy (ESI-MS) ex situ, we have determined the pressure-induced evolution of U60. Crystalline U60 undergoes an irreversible phase transition to a tetragonal structure at 4.1 GPa, and irreversibly amorphizes at 13 GPa. The amorphous phase likely consists of clusters of U60. Above 15 GPa, the U60 cluster is irreversibly destroyed. ESI-MS shows that this phase consists of species that likely have between 10-20 uranium atoms. Raman spectroscopy complements the diffraction measurements. U60 shows two dominant vibrational modes: a symmetric stretch of the uranyl U-O triple bond (810 cm-1), and a symmetric stretch of the U-O2-U peroxide bond (820 cm-1). As pressure is increased, these modes shift to higher wavenumbers, and overlap at 4 GPa. At 15 GPa, their intensity decreases below detection. These experiments reveal several novel behaviors including a new phase of U60. Notably, the amorphization of U60 occurs before the collapse of its cluster topology. This is different from the behavior of solvated C60 at high pressure, which maintains a hcp structure up to 30 GPa, while the clusters disorder. These results suggest

  18. C60 fullerenes from combustion of common fuels

    Energy Technology Data Exchange (ETDEWEB)

    Tiwari, Andrea J., E-mail: ajtiwari@vt.edu [Department of Civil & Environmental Engineering, Virginia Tech, 200 Patton Hall, 750 Drillfield Drive, Blacksburg, VA 24061 (United States); Ashraf-Khorassani, Mehdi, E-mail: mashraf@vt.edu [Department of Chemistry, Virginia Tech, 480 Davidson Hall, 900 West Campus Drive, Virginia Tech, Blacksburg, VA 24061 (United States); Marr, Linsey C., E-mail: lmarr@vt.edu [Department of Civil & Environmental Engineering, Virginia Tech, 200 Patton Hall, 750 Drillfield Drive, Blacksburg, VA 24061 (United States)

    2016-03-15

    Releases of C{sub 60} fullerenes to the environment will increase with the growth of nanotechnology. Assessing the potential risks of manufactured C{sub 60} requires an understanding of how its prevalence in the environment compares to that of natural and incidental C{sub 60}. This work describes the characterization of incidental C{sub 60} present in aerosols generated by combustion of five common fuels: coal, firewood, diesel, gasoline, and propane. C{sub 60} was found in exhaust generated by all five fuels; the highest concentrations in terms of mass of C{sub 60} per mass of particulate matter were associated with diesel and coal. Individual aerosols from these combustion processes were examined by transmission electron microscopy. No relationship was found between C{sub 60} content and either the separation of graphitic layers (lamellae) within the particles, nor the curvature of those lamellae. Estimated global emissions of incidental C{sub 60} to the atmosphere from coal and diesel combustion range from 1.6 to 6.3 t yr{sup −1}, depending upon combustion conditions. These emissions may be similar in magnitude to the total amount of manufactured C{sub 60} produced on an annual basis. Consequent loading of incidental C{sub 60} to the environment may be several orders of magnitude higher than has previously been modeled for manufactured C{sub 60}. - Highlights: • Exhaust of common fuels (coal, diesel, etc.) analyzed via chromatography for C{sub 60.} • All five fuels tested produced C{sub 60} in aerosols in mass fractions up to several ppm. • Emissions of incidental C{sub 60} may be comparable to the total amount manufactured.

  19. Highly selective reactions of C(60)Cl(6) with thiols for the synthesis of functionalized [60]fullerene derivatives

    OpenAIRE

    Khakina, Ekaterina A; Yurkova, Anastasiya A; Peregudov, Alexander S; Troyanov, Sergey I; Trush, Vyacheslav V; Vovk, Andrey I; Mumyatov, Alexander V; Martynenko, Vyacheslav M; Balzarini, Jan; Troshin, Pavel A

    2012-01-01

    Chlorofullerene C(60)Cl(6) undergoes highly selective reactions with thiols forming compounds C(60)[SR](5)H with high yields. These reactions open up straightforward synthetic routes to many functionalized fullerene derivatives, e.g. water-soluble compounds showing interesting biological activities.

  20. C60-Fullerenes: detection of intracellular photoluminescence and lack of cytotoxic effects

    Directory of Open Access Journals (Sweden)

    Carroll David L

    2006-12-01

    Full Text Available Abstract We have developed a new method of application of C60 to cultured cells that does not require water-solubilization techniques. Normal and malignant cells take-up C60 and the inherent photoluminescence of C60 is detected within multiple cell lines. Treatment of cells with up to 200 μg/ml (200 ppm of C60 does not alter morphology, cytoskeletal organization, cell cycle dynamics nor does it inhibit cell proliferation. Our work shows that pristine C60 is non-toxic to the cells, and suggests that fullerene-based nanocarriers may be used for biomedical applications.

  1. C{sub 60}{sup 3-} versus C{sub 60}{sup 4-} /C{sub 60}{sup 2-} - synthesis and characterization of five salts containing discrete fullerene anions

    Energy Technology Data Exchange (ETDEWEB)

    Boeddinghaus, M. Bele; Klein, Wilhelm; Wahl, Bernhard; Faessler, Thomas F. [Department of Chemistry, Technische Universitaet Muenchen, Garching (Germany); Jakes, Peter; Eichel, Ruediger A. [Institut fuer Energie- und Klimaforschung (IEK-9), Forschungszentrum Juelich (Germany)

    2014-04-15

    Five new compounds, [Rb(18crown-6)]{sub 3}[C{sub 60}] (1), [Rb(18crown-6)]{sub 6}[C{sub 60}]{sub 2}(C{sub 3}H{sub 7}NO){sub 2}(C{sub 4}H{sub 8}O){sub 2} (2), [Rb(benzo18crown-6)]{sub 6}[C{sub 60}]{sub 2}(C{sub 2}H{sub 8}N{sub 2}){sub 5} (3), [Cs(benzo18crown-6)]{sub 3}C{sub 60}(C{sub 2}H{sub 8}N{sub 2}){sub 2} (4), and [Cs{sub 3}(benzo18crown-6){sub 5}]C{sub 60}(C{sub 2}H{sub 8}N{sub 2}){sub (4.5+x)} (5) were synthesized and characterized by single-crystal X-ray structure determination. All compounds contain discrete C{sub 60} anions, which are ordered in 1, 2, and 4, where direct cation-anion contacts occur. The unit cells of 1 and 2 contain two independent fullerides, which coordinate to the rubidium atoms either of two or of four [Rb(18crown-6)] units. Owing to the presence of differently coordinated fullerene units in compounds 1 and 2, a possible disproportionation of C{sub 60}{sup 3-} into C{sub 60}{sup 2-} and C{sub 60}{sup 4-} anions is discussed. In 3 and 4 the C{sub 60} anions are coordinated by three Rb and Cs atoms, respectively. In all compounds the average charge of the anion is -3. Magnetic data reveal a doublet spin state for 3. The EPR spectra are discussed for compounds 3 and 5. The role of a dynamic Jahn-Teller distortion is discussed, and we report the first IR spectroscopic data of fullerene trianions, which have been obtained in solution. (Copyright copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  2. Topological edge properties of C60+12n fullerenes

    Directory of Open Access Journals (Sweden)

    A. Mottaghi

    2013-06-01

    Full Text Available A molecular graph M is a simple graph in which atoms and chemical bonds are the vertices and edges of M, respectively. The molecular graph M is called a fullerene graph, if M is the molecular graph of a fullerene molecule. It is well-known that such molecules exist for even integers n ≥ 24 or n = 20. The aim of this paper is to investigate the topological properties of a class of fullerene molecules containing 60 + 12n carbon atoms.

  3. The effects of encapsulating C60 fullerenes on the bending flexibility of carbon nanotubes

    International Nuclear Information System (INIS)

    Zhu, J; Pan, Z Y; Wang, Y X; Zhou, L; Jiang, Q

    2007-01-01

    We investigate the bending flexibility of carbon nanotubes (CNTs) with encapsulated C 60 fullerenes, using molecular dynamics (MD) simulations. Our simulations on the bending of the fully ((C 60 ) 12 -(10,10)) and partially ((C 60 ) 10 -(10,10)) filled peapods show an 18 and 6.3% increase of the flexural rigidity, and a 45 and 11% increase of the buckling strength, respectively, compared to the empty (10, 10) CNT. What is characteristically different for the peapod from the empty CNT is the presence of a transitional region in the loading process that proceeds to the onset of buckling. Within this transitional region, the interaction between the encapsulated fullerenes and the hosting CNT leads to an unusual configuration of the peapod, in which there are ripples along the inner arc of the bent peapod. The transition region in the partially filled peapod is short compared with the fully filled peapod. This is mainly caused by the axial motion of C 60 fullerenes, especially after the appearance of the small ripple. The rippling configuration has been reported previously in the bending of multi-walled CNTs, where it emerges after the critical bending angle. However, in the present case, the peapod remains perfectly elastic in this transitional region until buckling takes place

  4. Transmission properties of C60 ions through micro- and nano-capillaries

    International Nuclear Information System (INIS)

    Tsuchida, Hidetsugu; Majima, Takuya; Tomita, Shigeo; Sasa, Kimikazu; Narumi, Kazumasa; Saitoh, Yuichi; Chiba, Atsuya; Yamada, Keisuke; Hirata, Koichi; Shibata, Hiromi; Itoh, Akio

    2013-01-01

    We apply the capillary beam-focusing method for the C 60 fullerene projectiles in the velocity range between 0.14 and 0.2 a.u. We study the C 60 transmission properties through two different types of capillaries: (1) borosilicate glass microcapillary with an outlet diameter of 5.5 μm, and (2) Al 2 O 3 multi-capillary foil with a pore size of about 70 nm and a high aspect ratio of about 750. We measured the transmitted particle composition by using the electrostatic deflection method combined with the microchannel plate imaging technique. For the experiments with the single microcapillary, the main transmission component is found to be primary C 60 beams that are focused in the area equal to the capillary outlet diameter. Minor components are charge-exchanged C 60 ions and charged or neutral fragments (fullerene-like C 60-2m and small C n particles), and their fractions decrease with decreasing the projectile velocity. It is concluded that the C 60 transmission fraction is considerably high for both types of the capillaries in the present velocity range

  5. Target Plate Material Influence on Fullerene-C60 Laser Desorption/Ionization Efficiency

    Science.gov (United States)

    Zeegers, Guido P.; Günthardt, Barbara F.; Zenobi, Renato

    2016-04-01

    Systematic laser desorption/ionization (LDI) experiments of fullerene-C60 on a wide range of target plate materials were conducted to gain insight into the initial ion formation in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry. The positive and negative ion signal intensities of precursor, fragment, and cluster ions were monitored, varying both the laser fluence (0-3.53 Jcm-2) and the ion extraction delay time (0-950 ns). The resulting species-specific ion signal intensities are an indication for the ionization mechanisms that contribute to LDI and the time frames in which they operate, providing insight in the (MA)LDI primary ionization. An increasing electrical resistivity of the target plate material increases the fullerene-C60 precursor and fragment anion signal intensity. Inconel 625 and Ti90/Al6/V4, both highly electrically resistive, provide the highest anion signal intensities, exceeding the cation signal intensity by a factor ~1.4 for the latter. We present a mechanism based on transient electrical field strength reduction to explain this trend. Fullerene-C60 cluster anion formation is negligible, which could be due to the high extraction potential. Cluster cations, however, are readily formed, although for high laser fluences, the preferred channel is formation of precursor and fragment cations. Ion signal intensity depends greatly on the choice of substrate material, and careful substrate selection could, therefore, allow for more sensitive (MA)LDI measurements.

  6. Diels-Alders adducts of C-60 and esters of 3-(1-indenyl)-propionic acid : alternatives for [60]PCBM in polymer:fullerene solar cells

    NARCIS (Netherlands)

    Sieval, Alexander B.; Treat, Neil D.; Rozema, Desiree; Hummelen, Jan C.; Stingelin, Natalie

    2015-01-01

    A series of new, easily synthesized C-60-fullerene derivatives is introduced that allow for optimization of the interactions between rr-P3HT and the fullerene by systematic variation of the size of the ester group. Two compounds gave overall cell efficiencies of 4.8%, clearly outperforming [60]PCBM

  7. Modest vasomotor dysfunction induced by low doses of C60 fullerenes in apolipoprotein E knockout mice with different degree of atherosclerosis

    DEFF Research Database (Denmark)

    Vesterdal, Lise K; Folkmann, Janne K; Jacobsen, Nicklas R

    2009-01-01

    ABSTRACT: BACKGROUND: Exposure to small size particulate matter in urban air is regarded as a risk factor for cardiovascular effects, whereas there is little information about the impact on the cardiovascular system by exposure to pure carbonaceous materials in the nano-size range. C60 fullerenes...... (apoE-/-) with different degree of atherosclerosis. RESULTS: The aged apoE-/-mice had lower endothelium-dependent vasorelaxation elicited by acetylcholine in aorta segments mounted in myographs and the phenylephrine-dependent vasoconstriction response was increased. One hour after an intraperitoneal...

  8. Influences of atom Ar on Ar at C60 + Ar at C60 collisions

    International Nuclear Information System (INIS)

    Zhao Qiang; Zhou Hongyu; Zhang Fengshou

    2007-01-01

    A semi-emperical molecular dynamics model was developed. The central collisions of C 60 + C 60 and Ar at C 60 + Ar at C 60 at the same incident energy were investigated within this model. The fullerene dimers could be formed by a self-assembly of C 60 fullerene, and the new fullerene structure like 'peanut' could be formed by a self-assembly of Ar at C 60 . It was found that atom Ar had a great effect on the collision of Ar at C 60 + Ar at C 60 . (authors)

  9. Oxidatively damaged DNA in rats exposed by oral gavage to C60 fullerenes and single-walled carbon nanotubes

    DEFF Research Database (Denmark)

    Folkmann, Janne K; Risom, Lotte; Jacobsen, Nicklas R

    2009-01-01

    BACKGROUND: C60 fullerenes and single-walled carbon nanotubes (SWCNT) are projected to be used in medicine and consumer products with potential human exposure. The hazardous effects of these particles are expected to involve oxidative stress with generation of oxidatively damaged DNA that might...... be the initiating event in the development of cancer. OBJECTIVE: In this study we investigated the effect of a single oral administration of C60 fullerenes and SWCNT. METHODS: We measured the level of oxidative damage to DNA as the premutagenic 8-oxo-7,8-dihydro-2'-deoxyguanosine (8-oxodG) in the colon mucosa...... of genotoxicity, whereas corn oil per se generated more genotoxicity than the particles. Although there was increased mRNA expression of 8-oxoguanine DNA glycosylase in the liver of C60 fullerene-treated rats, we found no significant increase in repair activity. CONCLUSIONS: Oral exposure to low doses of C60...

  10. Spectra of elementary excitations of fullerenes C60 and electron irradiation effect

    International Nuclear Information System (INIS)

    Gordeev, Yu.S.; Mikushkin, V.M.; Shnitov, V.V.

    2000-01-01

    The electron-stimulated changes in the spectra of the fullerenes C 60 elementary excitations are determined. They are manifested in decreasing the π-plasmon energy, the forbidden zone width, the HOMO-LUMO transition energy and also in smoothing the corresponding peculiarities of the spectra. The observed red shifts are connected with collectivization of the part of the π-electrons, formation of chemically-bound neighbouring molecules (polymerization) and with the corresponding increase in the part of the sp 3 -hybridized electrons. The spectra of the characteristic energy losses of the fullerene electrons, unperturbed by the polymerization process, are measured. The multipole structure of the (σ + π) plasmon and the exciton peculiarity, which manifests high sensitivity to the electron impact and may be used for the fullerene initial structure characterization, is identified [ru

  11. On the possibility of considering the fullerene shell C{sub 60} as a conducting sphere

    Energy Technology Data Exchange (ETDEWEB)

    Amusia, M.Ya. [Racah Institute of Physics, Hebrew University, Jerusalem 91904 (Israel); Ioffe Physical-Technical Institute, St. Petersburg 194021 (Russian Federation); Baltenkov, A.S. [Arifov Institute of Electronics, Tashkent 700125 (Uzbekistan)]. E-mail: arkbalt@mail.ru

    2006-12-25

    The dynamical and static dipole polarizabilities of the C{sub 60} molecule have been calculated on the basis of the experimental data on the cross section of the fullerene photoabsorption. It has been shown that the fullerene shell in the static electric field behaves most likely as a set of separate carbon atoms rather than as a conducting sphere.

  12. Facile preparation of amine and amino acid adducts of [60]fullerene using chlorofullerene C60Cl6 as a precursor.

    Science.gov (United States)

    Kornev, Alexey B; Khakina, Ekaterina A; Troyanov, Sergey I; Kushch, Alla A; Peregudov, Alexander; Vasilchenko, Alexey; Deryabin, Dmitry G; Martynenko, Vyacheslav M; Troshin, Pavel A

    2012-06-04

    We report a general synthetic approach to the preparation of highly functionalized amine and amino acid derivatives of [60]fullerene starting from readily available chlorofullerene C(60)Cl(6). The synthesized water-soluble amino acid derivative of C(60) demonstrated pronounced antiviral activity, while the cationic amine-based compound showed strong antibacterial action in vitro.

  13. Structural organization of C{sub 60} fullerene, doxorubicin, and their complex in physiological solution as promising antitumor agents

    Energy Technology Data Exchange (ETDEWEB)

    Prylutskyy, Yu. I. [Taras Shevchenko National University of Kyiv (Ukraine); Evstigneev, M. P., E-mail: max-evstigneev@mail.ru [Belgorod State University, Department of Biology and Chemistry (Russian Federation); Cherepanov, V. V. [Institute of Physics of NAS of Ukraine (Ukraine); Kyzyma, O. A.; Bulavin, L. A.; Davidenko, N. A. [Taras Shevchenko National University of Kyiv (Ukraine); Scharff, P. [Ilmenau University of Technology (Germany)

    2015-01-15

    Specific features of structural self-organization of C{sub 60} fullerene (1 nm size range), antitumor antibiotic doxorubicin (Dox) and their complex in physiological solution (0.9 % NaCl) have been investigated by means of atomic-force microscopy, dynamic light scattering, and small-angle X-ray scattering. Significant ordering of the mixed system, C{sub 60} + Dox, was observed, suggesting the complexation between these drugs, and giving insight into the mechanism of enhancement of Dox antitumor effect on simultaneous administration with C{sub 60} fullerene.

  14. Effects of inter-fullerene π-band mixings in the photoexcitation of hybrid plasmons in the C60@C240 molecule

    Science.gov (United States)

    de, Rume; Madjet, Mohamed; Chakraborty, Himadri

    2013-05-01

    We perform a detailed study of the ground state electronic structure of a two-layer fullerene onion molecule C60@C240. Calculations are carried out in a quantum mechanical framework of local density approximation (LDA) where the onion's ion-core of sixty C4+ ions from C60 and two hundred and forty of those from C240 is smeared into a classical jellium distribution. Significant inter-fullerene mixing between the bands of single-node radial symmetry, the π-bands, is found. We then compute the photoionization from all the levels of the system using a time-dependent version of LDA at photon energies where the ionization is dominated by the inter-layer hybridization of collective plasmon resonances. It is determined, by comparing the isolated fullerene cross sections with the cross section of the onion system for both π and σ (having nodeless radial waves) symmetry, that the π-band mixing is predominantly responsible for the production of plasmon hybrids. Supported by NSF and DOE.

  15. Toxic effect of C60 fullerene-doxorubicin complex towards tumor and normal cells in vitro

    Directory of Open Access Journals (Sweden)

    Prylutska S. V.

    2014-09-01

    Full Text Available Creation of new nanostructures possessing high antitumor activity is an important problem of modern biotechnology. Aim. To evaluate cytotoxicity of created complex of pristine C60 fullerene with the anthracycline antibiotic doxorubicin (Dox, as well as of free C60 fullerene and Dox, towards different cell types – tumor, normal immunocompetent and hepatocytes. Methods. Measurement of size distribution for particles in C60 + Dox mixture was performed by a dynamic light scattering (DLS technique. Toxic effect of C60 + Dox complex in vitro towards tumor and normal cells was studied using the MTT assay. Results. DLS experiment demonstrated that the main fraction of the particles in C60 + Dox mixture had a diameter in the range of about 132 nm. The toxic effect of C60 + Dox complex towards normal (lymphocytes, macrophages, hepatocytes and tumor (Ehrlich ascites carcinoma, leukemia L1210, Lewis lung carcinoma cells was decreased by ~10–16 % and ~7–9 %, accordingly, compared with the same effect of free Dox. Conclusions. The created C60 + Dox composite may be considered as a new pharmacological agent that kills effectively tumor cells in vitro and simultaneously prevents a toxic effect of the free form of Dox on normal cells.

  16. Transmission properties of C{sub 60} ions through micro- and nano-capillaries

    Energy Technology Data Exchange (ETDEWEB)

    Tsuchida, Hidetsugu, E-mail: tsuchida@nucleng.kyoto-u.ac.jp [Quantum Science and Engineering Center, Kyoto University, Uji, Kyoto 611-0011 (Japan); Department of Nuclear Engineering, Kyoto University, Kyoto 615-8530 (Japan); Majima, Takuya [Quantum Science and Engineering Center, Kyoto University, Uji, Kyoto 611-0011 (Japan); Department of Nuclear Engineering, Kyoto University, Kyoto 615-8530 (Japan); Tomita, Shigeo [Institute of Applied Physics, University of Tsukuba, Tsukuba, Ibaraki 305-8573 (Japan); Sasa, Kimikazu [Tandem Accelerator Complex, University of Tsukuba, Tsukuba, Ibaraki 305-8577 (Japan); Narumi, Kazumasa; Saitoh, Yuichi; Chiba, Atsuya; Yamada, Keisuke [Takasaki Advanced Radiation Research Institute, Japan Atomic Energy Agency, Takasaki, Gunma 370-1292 (Japan); Hirata, Koichi [National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8565 (Japan); Shibata, Hiromi [Department of Nuclear Engineering, Kyoto University, Kyoto 615-8530 (Japan); Itoh, Akio [Quantum Science and Engineering Center, Kyoto University, Uji, Kyoto 611-0011 (Japan); Department of Nuclear Engineering, Kyoto University, Kyoto 615-8530 (Japan)

    2013-11-15

    We apply the capillary beam-focusing method for the C{sub 60} fullerene projectiles in the velocity range between 0.14 and 0.2 a.u. We study the C{sub 60} transmission properties through two different types of capillaries: (1) borosilicate glass microcapillary with an outlet diameter of 5.5 μm, and (2) Al{sub 2}O{sub 3} multi-capillary foil with a pore size of about 70 nm and a high aspect ratio of about 750. We measured the transmitted particle composition by using the electrostatic deflection method combined with the microchannel plate imaging technique. For the experiments with the single microcapillary, the main transmission component is found to be primary C{sub 60} beams that are focused in the area equal to the capillary outlet diameter. Minor components are charge-exchanged C{sub 60} ions and charged or neutral fragments (fullerene-like C{sub 60-2m} and small C{sub n} particles), and their fractions decrease with decreasing the projectile velocity. It is concluded that the C{sub 60} transmission fraction is considerably high for both types of the capillaries in the present velocity range.

  17. Modulation of cisplatin-induced reactive oxygen species production by fullerene C(60 in normal and transformed lymphoid cells

    Directory of Open Access Journals (Sweden)

    D. V. Franskevych

    2016-02-01

    Full Text Available The early response of normal (Wistar rat thymocytes and transformed (mice lymphoid leukemia L1210 cells to treatment with anticancer drug cisplatin or to combined treatment with cisplatin and carbon nanostructure fullerene C60 was studied. We demonstrated with fluorescent probes DCFH-DA and TMRE that cisplatin at concentration 1 μg/ml induced reactive oxygen species (ROS production and decreased the value of mitochondrial membrane potential in both cell types. The combined treatment with cisplatin (1 μg/ml and fullerene C60 (7.2 μg/ml was shown to be followed by oppositely directed modulation of ROS production in thymocytes and L1210 cells. Cisplatin-induced ROS production was intensified in L1210 cells, while in thymocytes it was decreased. It is supposed that the different effects of combined treatment are associated with peculiarities of fullerene C60 accumulation and localization in normal and cancer cells.

  18. Translocation mechanism of C{sub 60} and C{sub 60} derivations across a cell membrane

    Energy Technology Data Exchange (ETDEWEB)

    Liang, Lijun, E-mail: michael.lijunl@gmail.com [Hangzhou Dianzi University, College of Life Information Science and Instrument Engineering (China); Kang, Zhengzhong [Zhejiang University, Department of Chemistry (China); Shen, Jia-Wei, E-mail: shen.jiawei@hotmail.com [Hangzhou Normal University, School of Medicine (China)

    2016-11-15

    Carbon-based nanoparticles (NPs) such as fullerenes and nanotubes have been extensively studied for drug delivery in recent years. The permeation process of fullerene and its derivative molecules through membrane is essential to the utilization of fullerene-based drug delivery system, but the mechanism and the dynamics of permeation through cell membrane are still unclear. In this study, coarse-grained molecular dynamics simulations were performed to investigate the permeation process of functionalized fullerene molecules (ca. 0.72 nm) through the membrane. Our results show that single functionalized fullerene molecule in such nanoscale could permeate the lipid membrane in micro-second time scale. Pristine C{sub 60} molecules prefer to aggregate into several small clusters while C{sub 60}OH{sub 15} molecules could aggregate into one big cluster to permeate through the lipid membrane. After permeation of C{sub 60} or its derivatives into membrane, all C{sub 60} and C{sub 60}OH{sub 15} molecules disaggregated and monodispersed in the lipid membrane.

  19. Photodetachment of negative C60- ions

    International Nuclear Information System (INIS)

    Amusia, M.Ya.; Baltenkov, A.S.; Krakov, B.G.

    1998-01-01

    A model that describes the electron structure of negative fullerene C 60 - ions is proposed. The model contains only two experimentally observed parameters, namely the fullerene radius and the affinity energy of the electron to neutral C 60 . In the frame of this model, cross sections are calculated of elastic scattering of slow electrons on neutral fullerene, of C 60 - photodetachment near the threshold of this process and of radiative recombination of slow electrons with neutral fullerenes. (orig.)

  20. Growth of Fullerene Fragments Using the Diels-Alder Cycloaddition Reaction: First Step towards a C60 Synthesis by Dimerization

    Directory of Open Access Journals (Sweden)

    Julio A. Alonso

    2013-02-01

    Full Text Available Density Functional Theory has been used to model the Diels-Alder reactions of the fullerene fragments triindenetriphenilene and pentacyclopentacorannulene with ethylene and 1,3-butadiene. The purpose is to prove the feasibility of using Diels-Alder cycloaddition reactions to grow fullerene fragments step by step, and to dimerize fullerene fragments, as a way to obtain C60. The dienophile character of the fullerene fragments is dominant, and the reaction of butadiene with pentacyclopentacorannulene is favored.

  1. C60 Fullerene Effects on Diphenyl-N-(trichloroacetyl)-amidophosphate Interaction with DNA In Silico and Its Cytotoxic Activity Against Human Leukemic Cell Line In Vitro

    Science.gov (United States)

    Grebinyk, A.; Prylutska, S.; Grynyuk, I.; Kolp, B.; Hurmach, V.; Sliva, T.; Amirkhanov, V.; Trush, V.; Matyshevska, O.; Slobodyanik, M.; Prylutskyy, Yu.; Frohme, M.; Ritter, U.

    2018-03-01

    New representative of carbacylamidophosphates - diphenyl-N-(trichloroacetyl)-amidophosphate (HL), which contains two phenoxy substituents near the phosphoryl group, was synthesized, identified by elemental analysis and IR and NMR spectroscopy, and tested as a cytotoxic agent itself and in combination with C60 fullerene. According to molecular simulation results, C60 fullerene and HL could interact with DNA and form a rigid complex stabilized by stacking interactions of HL phenyl groups with C60 fullerene and DNA G nucleotide, as well as by interactions of HL CCl3 group by ion-π bonds with C60 molecule and by electrostatic bonds with DNA G nucleotide. With the use of MTT test, the cytotoxic activity of HL against human leukemic CCRF-CM cells with IC50 value detected at 10 μM concentration at 72 h of cells treatment was shown. Under combined action of 16 μM C60 fullerene and HL, the value of IC50 was detected at lower 5 μM HL concentration and at earlier 48 h period of incubation, besides the cytotoxic effect of HL was observed at a low 2.5 μM concentration at which HL by itself had no influence on cell viability. Binding of C60 fullerene and HL with minor DNA groove with formation of a stable complex is assumed to be one of the possible reasons of their synergistic inhibition of CCRF-CEM cells proliferation. Application of C60 fullerene in combination with 2.5 μM HL was shown to have no harmful effect on structural stability of blood erythrocytes membrane. Thus, combined action of C60 fullerene and HL in a low concentration potentiated HL cytotoxic effect against human leukemic cells and was not followed by hemolytic effect.

  2. A density functional theory investigation on amantadine drug interaction with pristine and B, Al, Si, Ga, Ge doped C60 fullerenes

    Science.gov (United States)

    Parlak, Cemal; Alver, Özgür

    2017-06-01

    Amantadine is a well-known drug for its treatment effect on Parkinson's disease and influenza infection or hepatitis. Heteroatom doped fullerenes have been extensively examined for their possible usage in sensor technology and medical applications as drug delivery vehicles. In this research, pristine and B, Al, Si, Ga, Ge doped C60 fullerenes and their interaction with amantadine drug molecule were investigated based on the density functional theory calculations. Findings suggest that doped C60 fullerenes might be used to detect the presence of amantadine and they might be used as drug delivery vehicles because of their moderately high adsorption energies with amantadine.

  3. Search for the form of fullerene C60 in aqueous medium

    Czech Academy of Sciences Publication Activity Database

    Pospíšil, Lubomír; Gál, Miroslav; Hromadová, Magdaléna; Kocábová, Jana; Kolivoška, Viliam; Cvačka, Josef; Nováková, Kateřina; Kavan, Ladislav; Zukalová, Markéta; Dunsch, L.

    2010-01-01

    Roč. 12, č. 42 (2010), s. 14095-14101 ISSN 1463-9076 R&D Projects: GA ČR GA203/09/0705; GA ČR GP203/09/P502; GA AV ČR IAA400400804; GA AV ČR KAN200100801; GA MŠk OC 140; GA MŠk LC510 Institutional research plan: CEZ:AV0Z40400503; CEZ:AV0Z40550506 Keywords : fullerene C60 * electrochemical measurements * electrochemistry Subject RIV: CG - Electrochemistry Impact factor: 3.454, year: 2010

  4. Electronic structure of C and Si fullerenes and fullerides

    International Nuclear Information System (INIS)

    Saito, S.

    1996-01-01

    Fullerenes, i.e., cage-structure clusters are now studied intensively as a building unit for a new class of materials. The electronic structure of C 60 and Si 20 fullerenes and their fullerides obtained in the framework of the density-functional theory is discussed with emphasis on the electronic as well as the geometrical hierarchy in superconducting fullerides. In both C 60 and Si 20 fullerides, the charge transfer from alkali atoms to fullerenes and the hybridization between alkaline-earth states and fullerene states are observed. Also A 3 C 60 and (Ba 3 Si 3 Na rate at Si 20 ) 2 superconductors are found to have high Fermi-level density of states, although the mechanism giving it is different in two materials. Interesting materials to be produced in the future are also discussed. (orig.)

  5. Determination of the displacement cross-section in C-60 fullerene exposed to the gamma rays

    International Nuclear Information System (INIS)

    Leyva, A.; Pinnera, I.; Leyva, D.; Cruz, C.; Abreu, Y.

    2011-01-01

    Using the threshold energy values reported in literature for spherical fullerene C-60 molecules and taking into account the McKinley-Feshbach approach, the effective atomic displacement cross-section in C-60 nanostructures exposed to the gamma rays was estimated. The Kinchin-Pease approximation for the damage function was also considered. These calculations were performed using MCCM code system developed by the authors for the study of gamma radiation damage in solid materials. (Author)

  6. The existence of a plastic phase and a solid-liquid dynamical bistability region in small fullerene cluster (C60)7: molecular dynamics simulation

    International Nuclear Information System (INIS)

    Piatek, A; Dawid, A; Gburski, Z

    2006-01-01

    We have simulated (by the molecular dymanics (MD) method) the dynamics of fullerenes (C 60 ) in an extremely small cluster composed of only as many as seven C 60 molecules. The interaction is taken to be the full 60-site pairwise additive Lennard-Jones (LJ) potential which generates both translational and anisotropic rotational motions of each molecule. Our atomically detailed MD simulations discover the plastic phase (no translations but active reorientations of fullerenes) at low energies (temperatures) of the (C 60 ) 7 cluster. We provide the in-depth evidence of the dynamical solid-liquid bistability region in the investigated cluster. Moreover, we confirm the existence of the liquid phase in (C 60 ) 7 , the finding of Gallego et al (1999 Phys. Rev. Lett. 83 5258) obtained earlier on the basis of Girifalco's model, which assumes single-site only and spherically symmetrical interaction between C 60 molecules. We have calculated the translational and angular velocity autocorrelation functions and estimated the diffusion coefficient of fullerene in the liquid phase

  7. Synthesis and structure of the first fullerene complex of titanium Cp{sub 2}Ti({eta}{sup 2}-C{sub 60})

    Energy Technology Data Exchange (ETDEWEB)

    Burlakov, V.V.; Usatov, A.V.; Lyssenko, K.A.; Antipin, M.Yu.; Novikov, Yu.N.; Shur, V.B. [Russian Academy of Sciences, Moscow (Russian Federation). A.N. Nesmeyanov Inst. of Organoelement Compounds

    1999-11-01

    The first fullerene complex of titanium Cp{sub 2}Ti({eta}{sup 2}-C{sub 60}) has been synthesized by reaction of the bis(trimethylsilyl)-acetylene complex of titanocene Cp{sub 2}Ti({eta}{sup 2}-Me{sub 3}SiC{sub 2}SiMe{sub 3}) with an equimolar amount of fullerene-60 in toluene at room temperature under argon. An X-ray diffraction study of the complex has shown that it has the structure of a titanacyclopropane derivative. (orig.)

  8. A density functional reactivity theory (DFRT) based approach to understand the effect of symmetry of fullerenes on the kinetic, thermodynamic and structural aspects of carbon NanoBuds

    Energy Technology Data Exchange (ETDEWEB)

    Sarmah, Amrit; Roy, Ram Kinkar, E-mail: rkroy2@rediffmail.com

    2016-06-15

    Highlights: • Kinetic and thermodynamic aspects of the interaction between fullerene (C{sub 32}) and SWCNT using CDASE scheme. • Role of symmetry of fullerenes as well as the site of covalent attachment to the SWCNT in the structural stability of the NanoBud structure. • Increase in the fullerene symmetry improves the relative stability of hybrid NanoBud structure. - Abstract: In the present study, we have rationalized the effect of variation in the symmetry of relatively smaller fullerene (C{sub 32}) on the mode of its interaction with semi-conducting Single-Walled Carbon Nanotubes (SWCNTs) in the process of formation of stable hybrid carbon NanoBuds. Thermodynamic and kinetic parameters, along with the charge transfer values associated with the interaction between fullerene and SWCNTs, have been evaluated using an un-conventional and computationally cost–effective method based on density functional reactivity theory (DFRT). In addition to this, conventional DFT based studies are also performed to substantiate the growth of NanoBud structures formed by the interaction between fullerene and SWCNTs. The findings of the present study suggest that the kinetic, thermodynamic and structural aspects of hybrid carbon NanoBuds are significantly influenced by both the symmetry of C{sub 32} fullerene and its site of covalent attachment to the SWCNT.

  9. Fullerene C60 hydroxylated with peracetic acid and its radioprotective effects tested in vivo

    International Nuclear Information System (INIS)

    Zemanova, Eva; Klouda, Karel

    2011-01-01

    A water-soluble C60 derivative (DF) was obtained by reacting C60 fullerene with peracetic acid followed by hydrolysis. The highest DF concentration achieved at room temperature and neutral pH was 443.2 mg/L. TEM and SEM observations and FTIR spectra were interpreted The possibility of DF application as a substance improving resistance to ionizing radiation (6X, linear accelerator, 10-70 Gry) was investigated in vivo using juvenile (2.5 months) Danio rerio without sex selection. A prolonged toxicity test gave evidence that an aqueous DF solution 147 mg/L is not toxic to this fish species in the long run. A radioprotective effect was demonstrated for a five-day exposure to this solution prior to irradiation. The survival times after irradiation with 10 to 70 Gy doses were up to 70% longer. The LD50 values for various times of survival roughly doubled. The effect is preventive rather than curative and is associated with the capability of fullerenes to eliminate free radicals and oxidants formed by radiolysis of water. (orig.)

  10. The nano-science of C sub 6 0 molecule

    CERN Document Server

    Rafii-Tabar, H

    2002-01-01

    Over the past few years, nano-science and its associated nano-technology have emerged into prominence in research institutions across the world. They have brought about new scientific and engineering paradigms, allowing for the manipulation of single atoms and molecules, designing and fabricating new materials, atom-by-atom, and devices that operate on significantly reduced time and length scales. One important area of research in nano-science and nano technology is carbon-based physics in the form of fullerene physics. The C sub 6 0 molecule, and other cage-like fullerenes, together with carbon nano tubes provide objects that can be combined to generate three-dimensional functional structures for use in the anticipated nano-technology of future. The unique properties of C sub 6 0 can also be exploited in designing nano-phase thin films with applications in nano-scope device technology and processes such as nano-lithography. This requires a deep understanding of the highly complex process of adsorption of thi...

  11. Incorporation in Langmuir-Blodgett films of an amphiphilic derivative of fullerene C{sub 60} and oligo-para-phenylenevinylene

    Energy Technology Data Exchange (ETDEWEB)

    Alvarez-Venicio, V. [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico (UNAM), Circuito Exterior, CU, C.P. 04510, D.F. (Mexico); Gutierrez-Nava, M. [CIATEQ, A.C., Centro de Tecnologia Avanzada, Circuito de la Industria Poniente Lote: 11, Mza. 3, No. 11, Colonia Parque Industrial Ex Hacienda Dona Rosa, Lerma C.P. 52004, Estado de Mexico (Mexico); Amelines-Sarria, O. [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico (UNAM), Circuito Exterior, CU, C.P. 04510, D.F. (Mexico); Alvarez-Zauco, E. [Facultad de Ciencias, UNAM, Circuito Exterior, C.U., C.P. 04510, D.F. (Mexico); Basiuk, V.A. [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico (UNAM), Circuito Exterior, CU, C.P. 04510, D.F. (Mexico); Carreon-Castro, M.P., E-mail: pilar@nucleares.unam.mx [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico (UNAM), Circuito Exterior, CU, C.P. 04510, D.F. (Mexico)

    2012-12-30

    Langmuir (L) and Langmuir-Blodgett (LB) films of fullerene C{sub 60}-oligo-para-phenylenevinylene (OPV) derivative with six C{sub 12}H{sub 25} aliphatic chains were characterized. For the Langmuir films, isotherms of surface pressure versus molecular area, compression/expansion cycles (hysteresis curves) and Brewster angle microscopic images were obtained. We performed molecular mechanics and density functional theory calculations to determine the molecular and electronic structure of our compound at a water-air interface. We found agreement between experimental and theoretical values for the molecular surface area. LB films of up to ten layers were obtained on glass substrates, and were characterized by ultraviolet-visible spectroscopy. We observed that the absorbance at a wavelength of 326 nm grows almost linearly as a function of the number of layers. Films on glass-indium tin oxide were characterized by atomic force microscopy. We also observed a uniform deposition over the whole area of the scanned substrate. We demonstrated that the fullerene C{sub 60}-OPV derivative is able to form both L and LB films preventing fullerene aggregation with its aliphatic chains. We suggest that, due to its electron-acceptor properties, the C{sub 60}-OPV derivative could be used for organic-photovoltaic and organic-electronic applications. - Highlights: Black-Right-Pointing-Pointer We performed isotherm and hysteresis studies of fullerene derivative compound. Black-Right-Pointing-Pointer We found that the theoretical and experimental molecular areas agree. Black-Right-Pointing-Pointer We deposited Langmuir-Blodgett (LB) films on glass-indium tin oxide. Black-Right-Pointing-Pointer LB films were characterized using UV-visible spectroscopy. Black-Right-Pointing-Pointer We observed the morphology of the LB films through atomic force microscopy.

  12. Diels-Alder cyclo-addition as an efficient tool for linking π-donors onto fullerene C60

    International Nuclear Information System (INIS)

    Hudhomme, P.

    2006-01-01

    Diels-Alder reaction of endo-cyclic, acyclic 1,3-dienes or (hetero) o-quinodimethanes with the dienophilic fullerene C 60 is presented as an efficient tool for linking electro-active units giving rise to systems where both the donor and C 60 partners take up well defined volumes and orientations with respect to one another. While porphyrin is the most frequently used electron donor in artificial photosynthetic models, C 60 -based tetrathiafulvalene (TTF) or p-conjugated oligomer adducts remain interesting candidates for the preparation of photovoltaic devices. In this account, we focus on the use of the Diels-Alder cyclo-addition and its use in the synthesis of TTF-C 60 dyads, (TTF) n -C 60 polyads and C 60 -TTF-C 60 dumbbells as part of ongoing research into materials which display efficient photo-induced electron transfer. (author)

  13. Photodetachment of negative C{sub 60}{sup -} ions

    Energy Technology Data Exchange (ETDEWEB)

    Amusia, M.Ya.; Baltenkov, A.S.; Krakov, B.G. [Ioffe Physico-Technical Inst., St. Petersburg (Russian Federation)]|[U.A. Arifov Institute of Electronics, Tashkent, 700143 (Uzbekistan)

    1998-06-15

    A model that describes the electron structure of negative fullerene C{sub 60}{sup -} ions is proposed. The model contains only two experimentally observed parameters, namely the fullerene radius and the affinity energy of the electron to neutral C{sub 60}. In the frame of this model, cross sections are calculated of elastic scattering of slow electrons on neutral fullerene, of C{sub 60}{sup -} photodetachment near the threshold of this process and of radiative recombination of slow electrons with neutral fullerenes. (orig.) 21 refs.

  14. The first stable lower fullerene: C36

    International Nuclear Information System (INIS)

    Piskoti, C.; Zettl, A.

    1998-01-01

    A new pure carbon material, presumably composed of thirty six carbon atom molecules, has been synthesized and isolated in milligram quantities. It appears as though these molecules have a closed cage structure making them the smallest member of a new class of molecules known as fullerenes, most notably of which is the soccer ball shaped C 60 . However, unlike other known fullerenes, any closed, fullerene-like C 36 cage will necessarily contain fused pentagon rings. Therefore, this molecule apparently violates the isolated pentagon rule, a criterion which requires isolated pentagons for stability in fullerene molecules. Striking parallels between this problem and the synthesis of other fused five member fused ring systems will be discussed. Also, it will be shown that certain biological structures known as clathrin behave in a manner which gives excellent predictions about fullerenes and nanotubes. These predictions help to explain the presence of abundant quantities of C 36 in arced graphite soot. copyright 1998 American Institute of Physics

  15. Immunotoxicity of nanoparticles: a computational study suggests that CNTs and C60 fullerenes might be recognized as pathogens by Toll-like receptors

    Science.gov (United States)

    Turabekova, M.; Rasulev, B.; Theodore, M.; Jackman, J.; Leszczynska, D.; Leszczynski, J.

    2014-03-01

    Over the last decade, a great deal of attention has been devoted to study the inflammatory response upon exposure to multi/single-walled carbon nanotubes (CNTs) and different fullerene derivatives. In particular, carbon nanoparticles are reported to provoke substantial inflammation in alveolar and bronchial epithelial cells, epidermal keratinocytes, cultured monocyte-macrophage cells, etc. We suggest a hypothetical model providing the potential mechanistic explanation for immune and inflammatory responses observed upon exposure to carbon nanoparticles. Specifically, we performed a theoretical study to analyze CNT and C60 fullerene interactions with the available X-ray structures of Toll-like receptors (TLRs) homo- and hetero-dimer extracellular domains. This assumption was based on the fact that similar to the known TLR ligands both CNTs and fullerenes induce, in cells, the secretion of certain inflammatory protein mediators, such as interleukins and chemokines. These proteins are observed within inflammation downstream processes resulted from the ligand molecule dependent inhibition or activation of TLR-induced signal transduction. Our computational studies have shown that the internal hydrophobic pockets of some TLRs might be capable of binding small-sized carbon nanostructures (5,5 armchair SWCNTs containing 11 carbon atom layers and C60 fullerene). High binding scores and minor structural alterations induced in TLR ectodomains upon binding C60 and CNTs further supported our hypothesis. Additionally, the proposed hypothesis is strengthened by the indirect experimental findings indicating that CNTs and fullerenes induce an excessive expression of specific cytokines and chemokines (i.e. IL-8 and MCP1).Over the last decade, a great deal of attention has been devoted to study the inflammatory response upon exposure to multi/single-walled carbon nanotubes (CNTs) and different fullerene derivatives. In particular, carbon nanoparticles are reported to provoke

  16. Asymmetric fission and evaporation of C60r+ (r = 2-4) fullerene ions in ion-C60 collisions: I. Proton results

    International Nuclear Information System (INIS)

    Rentenier, A; Bordenave-Montesquieu, A; Moretto-Capelle, P; Bordenave-Montesquieu, D

    2004-01-01

    A quantitative description of the asymmetric fission (AF) of C 60 r+ fullerene ions (r = 2-4), using a multistop coincidence technique between both fragment ions, is presented. Charged light fragment (LF) and heavy fragment (HF) size distributions are discussed together with the corresponding averaged sizes. Complete AF distributions are reported for the first time for C 60 2+ ions. Simple dependences of the more probable channels and averaged fragment sizes on the partner size are found and discussed. The LF ones are not very sensitive to the parent fullerene ion charge r and vary linearly with the HF size at least for the largest ones. On the other hand the HF ones present an oscillating dependence against the LF size, the odd-numbered LFs being correlated to a smaller HF size, and depend on r. In the comparison of branching ratios between AF and the competing pure neutral evaporation channel, some emphasis is given to the behaviour of the unimolecular processes with r which are compared with the evolution of the activation energies and fission barriers. From a close examination of the individual HF distributions the production mechanisms of odd-n fragments are discussed, and the most probable dissociation channels of even-numbered C n + excited carbon clusters identified. Finally, an analysis of the neutral channels is also presented for the first time, the total neutral mass N (in carbon units) being deduced from the mass conservation law. Surprising similarities between the charged LF- and N-distributions are found. AF processes are also identified where light neutrals and ions play a symmetrical role. These findings lead us to suggest that a concerted emission of ions and heavy neutrals is probably a fission mechanism to be considered to understand the AF process of the C 60 molecule in addition to the often assumed multistep fragmentation cascade scheme

  17. Electronic structure evolution in doping of fullerene (C{sub 60}) by ultra-thin layer molybdenum trioxide

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Chenggong; Wang, Congcong; Kauppi, John [Department of Physics and Astronomy, University of Rochester, Rochester, New York 14627 (United States); Liu, Xiaoliang [Institute for Super-microstructure and Ultrafast Process in Advanced Materials (ISUPAM), Central South University, Changsha, Hunan 410083 (China); Gao, Yongli, E-mail: ygao@pas.rochester.edu [Department of Physics and Astronomy, University of Rochester, Rochester, New York 14627 (United States); Institute for Super-microstructure and Ultrafast Process in Advanced Materials (ISUPAM), Central South University, Changsha, Hunan 410083 (China)

    2015-08-28

    Ultra-thin layer molybdenum oxide doping of fullerene has been investigated using ultraviolet photoemission spectroscopy (UPS) and X-ray photoemission spectroscopy (XPS). The highest occupied molecular orbital (HOMO) can be observed directly with UPS. It is observed that the Fermi level position in fullerene is modified by ultra-thin-layer molybdenum oxide doping, and the HOMO onset is shifted to less than 1.3 eV below the Fermi level. The XPS results indicate that charge transfer was observed from the C{sub 60} to MoO{sub x} and Mo{sup 6+} oxides is the basis as hole dopants.

  18. Impact of C 60 fullerene on the dynamics of force-speed changes in soleus muscle of rat at ischemia-reperfusion injury.

    Science.gov (United States)

    Nozdrenko, D M; Bogutska, K I; Prylutskyy, Yu I; Korolovych, V F; Evstigneev, M P; Ritter, U; Scharff, P

    2015-01-01

    The effect of C60 fullerene nanoparticles (30-90 nm) on dynamics of force response development to stimulated soleus muscle of rat with ischemic pathology, existing in muscle during the first 5 hours and first 5 days after 2 hours of ischemia and further reperfusion, was investigated using the tensometric method. It was found that intravenous and intramuscular administration of C60 fullerene with a single dose of 1 mg/kg exert different therapeutic effects dependent on the investigated macroparameters of muscle contraction. The intravenous drug administration was shown to be the most optimal for correction of the velocity macroparameters of contraction due to muscle tissue ischemic damage. In contrast, the intramuscular administration displays protective action with respect to motions associated with generation of maximal force response or continuous contractions elevating the level of muscle fatigue. Hence, C60 fullerene, being a strong antioxidant, may be considered as a promising agent for effective therapy of pathological states of the muscle system caused by pathological action of free radical processes.

  19. On the Evaporation Kinetics of [60] Fullerene in Aromatic Organic Solvents

    KAUST Repository

    Amer, Maher S.; Wang, Wenhu; Kollins, Kaitlin N; Altalebi, Hasanain; Schwingenschlö gl, Udo

    2018-01-01

    We investigate the effect of C60 fullerene nanospheres on the evaporation kinetics of a number of aromatic solvents with different levels of molecular association, namely, benzene, toluene, and chlorobenzene. The dependence of the evaporation rate on the fullerene concentration is not monotonic but rather exhibits maxima and minima. The results strongly support the notion of molecular structuring within the liquid solvent controlled by the nature of fullerene/solvent interaction and the level of molecular association within the solvent itself.

  20. On the Evaporation Kinetics of [60] Fullerene in Aromatic Organic Solvents

    KAUST Repository

    Amer, Maher S.

    2018-04-03

    We investigate the effect of C60 fullerene nanospheres on the evaporation kinetics of a number of aromatic solvents with different levels of molecular association, namely, benzene, toluene, and chlorobenzene. The dependence of the evaporation rate on the fullerene concentration is not monotonic but rather exhibits maxima and minima. The results strongly support the notion of molecular structuring within the liquid solvent controlled by the nature of fullerene/solvent interaction and the level of molecular association within the solvent itself.

  1. [60]Fullerene Displacement from (Dihapto-Buckminster-Fullerene) Pentacarbonyl Tungsten(0): An Experiment for the Inorganic Chemistry Laboratory, Part II

    Science.gov (United States)

    Cortes-Figueroa, Jose E.; Moore-Russo, Deborah A.

    2006-01-01

    The kinetics experiments on the ligand-C[subscript 60] exchange reactions on (dihapto-[60]fullerene) pentacarbonyl tungsten(0), ([eta][superscript 2]-C[subscript 60])W(CO)[subscript 5], form an educational activity for the inorganic chemistry laboratory that promotes graphical thinking as well as the understanding of kinetics, mechanisms, and the…

  2. γ Radiolysis of C60 fullerene in water and water/ammonia mixtures: relevance of fullerene fate in ices of interstellar medium

    International Nuclear Information System (INIS)

    Iglesias-Groth, S.; Angelini, G.; Cataldo, F.

    2013-01-01

    The γ radiolysis of fullerene C 60 dispersed in H 2 O, H 2 O/NH 3 , H 2 O/methanol and H 2 O/NH 3 /methanol was studied at 250 and 500 kGy. It was found that C 60 originally insoluble in the above mentioned hosting matrix became soluble as a consequence of multiple hydroxylation and oxidation reaction produced by the free radicals generated by the radiolysis of the hosting matrix. The changes undergone by C 60 were studied by infrared spectroscopy (FT-IR) and by electronic absorption spectroscopy. The astrochemical consequences of the present study are that C 60 ejected in the interstellar medium for instance from protoplanetary and planetary nebulae can condense together with water and other ices in dense molecular clouds. Under the action of high energy radiation C 60 reacts with the free radicals generated from the matrix where it is embedded it is solubilized and consequently its carbon content becomes available for further abiotic processes of synthesis of molecules of astrobiological interest. The behavior of C 60 appears comparable to that of common PAHs which are also hydroxylated and oxidized under similar conditions. (author)

  3. Water-soluble C60 fullerenes reduce manifestations of acute cholangitis in rats

    Science.gov (United States)

    Kuznietsova, H. M.; Lynchak, O. V.; Dziubenko, N. V.; Osetskyi, V. L.; Ogloblya, O. V.; Prylutskyy, Yu I.; Rybalchenko, V. K.; Ritter, U.; Scharff, P.

    2018-03-01

    Sclerosing cholangitis is the liver disease of uncertain etiology, extremely unfavorable prognosis and lack of effective medication therapy. Therefore, the effect of water-soluble biocompatible C60 fullerenes (C60FAS) on the liver functional state on rat acute-cholangitis model was aimed to be discovered. Acute cholangitis was simulated by single α-naphthyl isothiocyanate (ANIT, 100 mg/kg) per os administration; C60FAS (0.5 mg/kg) was administered either per os or intraperitoneally in 24 and 48 h after ANIT ingestion, and in 72 h the animals were sacrificed. The activities of alanine aminotransferase (ALT), aspartate aminotransferase (AST), alkaline phosphatase (ALP), lactate dehydrogenase (LDH), the total and direct bilirubin, creatinine and urea in the blood serum were determined, and the liver morphological state was assessed. In animals experienced ANIT-induced acute cholangitis, the total and direct bilirubin, creatinine, ALT, AST, ALP and LDH 1.5-4-fold increase were observed, indicating cytolysis of hepatocytes, cholestasis, and renal dysfunction. The features of periductal fibrosis, biliary epithelium atrophy, and portal-portal linking septa formation were detected, confirming the sclerosing cholangitis development. C60FAS promoted to the normalization of direct and total bilirubin levels, the ALT activity and diminution of fibrotic features. In addition, C60FAS intraperitoneal administration also normalized the ALP activity, indicating the attenuation of disease symptoms. However, the AST activity and creatinine level remained unchanged, and the LDH activity even increased, manifesting the partial persistence of cholestasis and renal dysfunction. Thus, the therapeutic application of C60FAS promotes a partial protection of liver against cholangitis.

  4. Characterizing reactive oxygen generation and bacterial inactivation by a zerovalent iron-fullerene nano-composite device at neutral pH under UV-A illumination

    International Nuclear Information System (INIS)

    Erdim, Esra; Badireddy, Appala Raju; Wiesner, Mark R.

    2015-01-01

    Highlights: • We synthesized a novel ZVI/nC 60 nano-composite device for multi-ROS generation. • O 2 · − (UV-A independent) and 1 O 2 (UV-A dependent) are generated at neutral pH. • At low Fe concentration, ZVI/nC 60 device is a better ROS generator than ZVI alone. • C 60 mediates electron transfer from ZVI surface to dissolved O 2 to produce O 2 · − . • Bacteria are rapidly inactivated by O 2 · − even at low ZVI/nC 60 ratio. - Abstract: A nano-composite device composed of nano-scale zerovalent iron (ZVI) and C 60 fullerene aggregates (ZVI/nC 60 ) was produced via a rapid nucleation method. The device was conceived to deliver reactive oxygen species (ROS) generated by photosensitization and/or electron transfer to targeted contaminants, including waterborne pathogens under neutral pH conditions. Certain variations of the nano-composite were fabricated differing in the amounts of (1) ZVI (0.1 mM and 2 mM) but not nC 60 (2.5 mg-C/L), and (2) nC 60 (0–25 mg-C/L) but not ZVI (0.1 mM). The generation of ROS by the ZVI/nC 60 nano-composites and ZVI nanoparticles was quantified using organic probe compounds. 0.1 mM ZVI/2.5 mg-C/L C 60 generated 3.74-fold higher O 2 · − concentration and also resulted in an additional 2-log inactivation of Pseudomonas aeruginosa when compared to 0.1 mM ZVI (3-log inactivation). 2 mM ZVI/2.5 mg-C/L nC 60 showed negligible improvement over 2 mM ZVI in terms of O 2 · − generation or inactivation. Further, incremental amounts of nC 60 in the range of 0–25 mg-C/L in 0.1 mM ZVI/nC 60 led to increased O 2 · − concentration, independent of UV-A. This study demonstrates that ZVI/nC 60 device delivers (1) enhanced O 2 · − with nC 60 as a mediator for electron transfer, and (2) 1 O 2 (only under UV-A illumination) at neutral pH conditions

  5. Electronic structure, stability and non-linear optical properties of aza-fullerenes C60-2nN2n(n=1–12

    Directory of Open Access Journals (Sweden)

    K. Srinivasu

    2012-12-01

    Full Text Available Through ab initio based density functional theory calculations, we have investigated the electronic structure, stability and non-linear optical properties of a series of nitrogen substituted fullerenes (azafullerenes with the general formula C60-2nN2n (n=1–12. For each system, we have considered different possible isomers and the minimum energy isomer is subjected to further detailed investigations. We have calculated different properties such as HOMO-LUMO gaps, vertical ionization potentials, vertical electron affinities, etc. to verify the stability of the considered fullerenes. From the Hessian calculations, it is observed that all the fullerenes are not only associated with real vibrational frequencies, but the minimum frequencies are also found to be considerably large which further confirms the stability of the considered fullerenes. We find that the presence of unperturbed C6 rings enhances the stability of the fullerene whereas, the -N-C-N- fragments are found to destabilize the structure. At lower doping concentration, the stabilization due to C6 is more predominant and as the doping concentration is increased, the destabilization due to nitrogen-nitrogen repulsion plays a more important role. Our calculated polarizability and hyperpolarizability parameters of C60 are found to be in good agreement with the earlier reported results. On nitrogen doping, considerable variation is observed in the non-linear optical coefficients, which can be helpful in designing new photonic devices.

  6. Highly Stable [C60AuC60]+/- Dumbbells.

    Science.gov (United States)

    Goulart, Marcelo; Kuhn, Martin; Martini, Paul; Chen, Lei; Hagelberg, Frank; Kaiser, Alexander; Scheier, Paul; Ellis, Andrew M

    2018-05-17

    Ionic complexes between gold and C 60 have been observed for the first time. Cations and anions of the type [Au(C 60 ) 2 ] +/- are shown to have particular stability. Calculations suggest that these ions adopt a C 60 -Au-C 60 sandwich-like (dumbbell) structure, which is reminiscent of [XAuX] +/- ions previously observed for much smaller ligands. The [Au(C 60 ) 2 ] +/- ions can be regarded as Au(I) complexes, regardless of whether the net charge is positive or negative, but in both cases, the charge transfer between the Au and C 60 is incomplete, most likely because of a covalent contribution to the Au-C 60 binding. The C 60 -Au-C 60 dumbbell structure represents a new architecture in fullerene chemistry that might be replicable in synthetic nanostructures.

  7. Volume properties and refraction of aqueous solutions of bisadducts of light fullerene C60 and essential amino acids lysine, threonine, and oxyproline (C60(C6H13N2O2)2, C60(C4H8NO3)2, and C60(C5H9NO2)2) at 25°C

    Science.gov (United States)

    Semenov, K. N.; Ivanova, N. M.; Charykov, N. A.; Keskinov, V. A.; Kalacheva, S. S.; Duryagina, N. N.; Garamova, P. V.; Kulenova, N. A.; Nabieva, A.

    2017-02-01

    Concentration dependences of the density of aqueous solutions of bisadducts of light fullerene C60 and essential amino acids are studied by pycnometry. Concentration dependences of the average molar volumes and partial volumes of components (H2O and corresponding bisadducts) are calculated for C60(C6H13N2O2)2-H2O, C60(C4H8NO3)2-H2O, and C60(C5H9NO2)2-H2O binary systems at 25°C. Concentration dependences of the indices of refraction of C60(C6H13N2O2)2-H2O, C60(C4H8NO3)2-H2O, and C60(C5H9NO2)2-H2O binary systems are determined at 25°C. The concentration dependences of specific refraction and molar refraction of bisadducts and aqueous solutions of them are calculated.

  8. Effects of carbon nanomaterials fullerene C60 and fullerol C60(OH)18–22 on gills of fish Cyprinus carpio (Cyprinidae) exposed to ultraviolet radiation

    International Nuclear Information System (INIS)

    Socoowski Britto, Roberta; Longaray Garcia, Márcia; Martins da Rocha, Alessandra; Artigas Flores, Juliana; Pinheiro, Maurício V. Brant; Monserrat, José María; Ribas Ferreira, Josencler L.

    2012-01-01

    In consequence of their growing use and demand, the inevitable environmental presence of nanomaterials (NMs) has raised concerns about their potential deleterious effects to aquatic environments. The carbon NM fullerene (C 60 ), which forms colloidal aggregates in water, and its water-soluble derivative fullerol (C 60 (OH) 18–22 ), which possesses antioxidant properties, are known to be photo-excited by ultraviolet (UV) or visible light. To investigate their potential hazards to aquatic organisms upon exposure to UV sunlight, this study analyzed (a) the in vitro behavior of fullerene and fullerol against peroxyl radicals (ROO·) under UV-A radiation and (b) the effects of these photo-excited NMs on oxidative stress parameters in functional gills extracted from the fish Cyprinus carpio (Cyprinidae). The variables measured were the total antioxidant capacity, lipid peroxidation (TBARS), the activities of the antioxidant enzymes glutathione reductase (GR) and glutamate cysteine ligase (GCL), and the levels of the non-enzymatic antioxidant glutathione (GSH). The obtained results revealed the following: (1) both NMs behaved in vitro as antioxidants against ROO· in the dark and as pro-oxidants in presence of UV-A, the latter effect being reversed by the addition of sodium azide, which is a singlet oxygen ( 1 O 2 ) quencher; (2) fullerene induced toxicity with or without UV-A incidence, with a significant (p 1 O 2 generation; and (3) fullerol also decreased GCL activity and GSH formation (p 1 O 2 formation.

  9. Fullerene C70 decorated TiO2 nanowires for visible-light-responsive photocatalyst

    International Nuclear Information System (INIS)

    Cho, Er-Chieh; Ciou, Jing-Hao; Zheng, Jia-Huei; Pan, Job; Hsiao, Yu-Sheng; Lee, Kuen-Chan; Huang, Jen-Hsien

    2015-01-01

    Graphical abstract: - Highlights: • TiO 2 nanowire decorated with C 60 and C 70 derivatives has been synthesized. • The fullerenes impede the charge recombination due to its high electron affinity. • The fullerenes expand the utilization of solar light from UV to visible light. • The modified-TiO 2 has great biocompatibility. - Abstract: In this study, we have synthesized C 60 and C 70 -modified TiO 2 nanowire (NW) through interfacial chemical bonding. The results indicate that the fullerenes (C 60 and C 70 derivatives) can act as sinks for photogenerated electrons in TiO 2 , while the fullerene/TiO 2 is illuminated under ultraviolet (UV) light. Therefore, in comparison to the pure TiO 2 NWs, the modified TiO 2 NWs display a higher photocatalytic activity under UV irradiation. Moreover, the fullerenes also can function as a sensitizer to TiO 2 which expand the utilization of solar light from UV to visible light. The results reveal that the C 70 /TiO 2 NWs show a significant photocatalytic activity for degradation of methylene blue (MB) in visible light region. To better understand the mechanism responsible for the effect of fullerenes on the photocatalytic properties of TiO 2 , the electron only devices and photoelectrochemical cells based on fullerenes/TiO 2 are also fabricated and evaluated.

  10. Iron-fullerene mixture plasma

    International Nuclear Information System (INIS)

    Biri, S.; Fekete, E.

    2004-01-01

    Complete text of publication follows. In many laboratories new materials useful for nanotechnology and medical applications are searched and studied. In the ECR labo- ratory one of our future goals is to produce endohedral fullerene molecules (e.g Fe C 60 ) in large quantity. If this comes true, it will be possible to make building blocks for nanoparts, an ultra-contrast medium of MRI, and a magnetic nano-particle for treatment of cancer. For this experiment some modifications were carried out on the ATOMKI-ECRIS [1]. The waveguide of the 14.5 GHz microwave generator was divided in order to couple very low powers (1 watt or less) into the plasma. The C 60 component of the plasma was produced by using a simple oven. Among known methods (oven, sputtering, electron bombardment, compounds containing Fe), we have chosen the evaporation of ferrocene [Fe(C 5 H 5 ) 2 ] powder to introduce Fe atoms into the plasma. The ferrocene chamber was connected to one of the two gas feeding lines and the evaporation rate was controlled by needle valve. The extraction voltage had to be kept as low as 600V, because of the low mass-energy product of our bending magnet. First we developed independently the rough working conditions for single-charged dense iron and fullerene plasmas. Then a clean fullerene plasma was made. The temperature of the oven was about 450 deg C. The bending magnet was set to the C 60 peak (M=720) and about 50-100 nA intensity of single-charged fullerene peak was obtained. Then the magnet was set to the position of the searched Fe C 60 or FeC 60 peak (M=776) and the ferrocene valve was opened. A very difficult and long tuning followed. Finally we found a new large peak with higher mass than C 60 . In Figure 1 the centre of the new big peak on the right side is located at M=776 which corresponds to FeC 60 and/or Fe C 60 molecules. The peak is wide and shows some structure. We think it may contain impurities attached to the C 58 , C 59 , C 60 and FeC 60 molecules. We

  11. Conformational, IR spectroscopic and electronic properties of conium alkaloids and their adducts with C60 fullerene

    Science.gov (United States)

    Zabolotnyi, M. A.; Prylutskyy, Yu I.; Poluyan, N. A.; Evstigneev, M. P.; Dovbeshko, G. I.

    2016-08-01

    Conformational, IR spectroscopic and electronic properties of the components of Conium alkaloids (Conium maculatum) in aqueous environment were determined by model calculations and experiment. With the help of FT-IR spectroscopy the possibility of formation of an adduct between γ-coniceine alkaloid and C60 fullerene was demonstrated, which is important for further application of conium analogues in biomedical purposes.

  12. Synthesis and radiation resistance of fullerenes and fullerene derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Shilin, V. A., E-mail: shilin@pnpi.spb.ru; Lebedev, V. T.; Sedov, V. P.; Szhogina, A. A. [St. Petersburg Nuclear Physics Institute, National Research Centre “Kurchatov Institute” (Russian Federation)

    2016-07-15

    The parameters of an electric-arc facility for the synthesis of fullerenes and endohedral metallofullerenes are optimized. The resistance of C{sub 60} and C{sub 70} fullerenes and C{sub 60}(OH){sub 30} and C{sub 70}(OH){sub 30} fullerenols against neutron irradiation is studied. It is established that the radiation resistance of the fullerenes is higher than that of the fullerenols, but the radiation resistance of the Gd@C{sub 2n} endometallofullerenes is lower than that of the corresponding Gd@C{sub 2n}(OH){sub 38} fullerenols. The radiation resistance of mixtures of Me@C{sub 2n}(OH){sub 38} (Me = Gd, Tb, Sc, Fe, and Pr) endometallofullerenes with C{sub 60}(OH){sub 30} is determined. The factors affecting the radiation resistance of the fullerenes and fullerenols are discussed.

  13. Anisometric C60 Fullerene Colloids Assisted by Structure-Directing Agent

    Energy Technology Data Exchange (ETDEWEB)

    Penterman, S. [Cornell Univ., Ithaca, NY (United States); Liddell Watson, Chekesha M. [Cornell Univ., Ithaca, NY (United States); Escobedo, Fernando A. [Cornell Univ., Ithaca, NY (United States); Cohen, Itai [Cornell Univ., Ithaca, NY (United States)

    2016-08-05

    Colloidal synthesis and assembly provide low cost, large area routes to mesoscale structures. In particular, shape-anisotropic particles may form crystalline, plastic crystalline, complex liquid crystalline and glassy phases. Arrangements in each order class have been used to generate photonic materials. For example, large photonic band gaps have been found for photonic crystals, hyperuniform photonic glasses, and also for plastic crystals at sufficient refractive index contrast. The latter structures support highly isotropic bandgaps that are desirable for free-form waveguides and LED out-coupling. Photonic glasses with optical gain lead to self-tuned lasing by the superposition of multiply scattered light. Typically, extrinsic media such as organic dyes, rare earths, lanthanides and quantum dots are used to impart optical gain in photonic solids. The present work advances fullerene microcrystals as a new materials platform for ‘active’ light emitting in colloid-based photonic crystals. Fullerenes support singlet excited states that recombine to produce a characteristic red photoluminescence. C60 also has a high refractive index (n ~ 2.2) and transparency (> 560 nm)9 so that inverse structures are not required.

  14. Effect of С(60 fullerene on metabolic and proliferative activity of PKE cell line

    Directory of Open Access Journals (Sweden)

    I. V. Belochkina

    2014-04-01

    Full Text Available The effect of С60 fullerene aqueous colloid solution (C60FAS on activity of redox and proliferative processes in PKE (transplantable cell line of pig kidney embryo cells has been studied. In particular, it was established that the presence of С60 fullerene (127 μМ in culturing medium of PKE cells during 48 h did not change their ability to reduce non-toxic АlamarBlue redox indicator and proliferative acti­vity.

  15. Effect of intra-membrane C60 fullerenes on the modulus of elasticity and the mechanical resistance of gel and fluid lipid bilayers

    Science.gov (United States)

    Zhou, Jihan; Liang, Dehai; Contera, Sonia

    2015-10-01

    Penetration and partition of C60 to the lipid bilayer core are both relevant to C60 toxicity, and useful to realise C60 biomedical potential. A key aspect is the effect of C60 on bilayer mechanical properties. Here, we present an experimental study on the mechanical effect of the incorporation of C60 into the hydrophobic core of fluid and gel phase zwitterionic phosphatidylcholine (PC) lipid bilayers. We demonstrate its incorporation inside the hydrophobic lipid core and the effect on the packing of the lipids and the vesicle size using a combination of infrared (IR) spectroscopy, atomic force microscopy (AFM) and laser light scattering. Using AFM we measured the Young's modulus of elasticity (E) of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC), 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) and 1,2-distearoyl-sn-glycero-3-phosphocholine (DSPC) in the absence (presence) of intra-membranous C60 at 24.5 °C. E of fluid phase supported bilayers is not altered by C60, but E increases with incorporation of C60 in gel phase bilayers. The increase is higher for longer hydrocarbon chains: 1.6 times for DPPC and 2 times for DSPC. However the mechanical resistance of gel phase bilayers of curved bilayered structures decreases with the incorporation of C60. Our combined results indicate that C60 causes a decrease in gel phase lipid mobility, i.e. an increase in membrane viscosity.

  16. Two-chamber configuration of Bio-Nano electron cyclotron resonance ion source for fullerene modification

    Energy Technology Data Exchange (ETDEWEB)

    Uchida, T., E-mail: uchida-t@toyo.jp [Bio-Nano Electronics Research Centre, Toyo University, Kawagoe 350-8585 (Japan); Graduate School of Interdisciplinary New Science, Toyo University, Kawagoe 350-8585 (Japan); Rácz, R.; Biri, S. [Institute for Nuclear Research (Atomki), Hungarian Academy of Sciences, Bem tér 18/C, H-4026 Debrecen (Hungary); Muramatsu, M.; Kitagawa, A. [National Institute of Radiological Sciences (NIRS), Chiba 263-8555 (Japan); Kato, Y. [Graduate School of Engineering, Osaka University, Suita 565-0871 (Japan); Yoshida, Y. [Bio-Nano Electronics Research Centre, Toyo University, Kawagoe 350-8585 (Japan); Faculty of Science and Engineering, Toyo University, Kawagoe 350-8585 (Japan)

    2016-02-15

    We report on the modification of fullerenes with iron and chlorine using two individually controllable plasmas in the Bio-Nano electron cyclotron resonance ion source (ECRIS). One of the plasmas is composed of fullerene and the other one is composed of iron and chlorine. The online ion beam analysis allows one to investigate the rate of the vapor-phase collisional modification process in the ECRIS, while the offline analyses (e.g., liquid chromatography-mass spectrometry) of the materials deposited on the plasma chamber can give information on the surface-type process. Both analytical methods show the presence of modified fullerenes such as fullerene-chlorine, fullerene-iron, and fullerene-chlorine-iron.

  17. Solvent-free functionalization of fullerene C{sub 60} and pristine multi-walled carbon nanotubes with aromatic amines

    Energy Technology Data Exchange (ETDEWEB)

    Ramírez-Calera, Itzel J. [Centro de Ciencias Aplicadas y Desarrollo Tecnológico, Universidad Nacional Autónoma de México, Circuito Exterior C. U., 04510, México, D.F. (Mexico); Meza-Laguna, Victor [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior C. U., 04510 México, D.F. (Mexico); Gromovoy, Taras Yu. [O.O. Chuiko Institute of Surface Chemistry, National Academy of Sciences of the Ukraine, Gen. Naumova 17, 03164 Kiev (Ukraine); Chávez-Uribe, Ma. Isabel [Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior C. U., 04510 México, D.F. (Mexico); Basiuk, Vladimir A., E-mail: basiuk@nucleares.unam.mx [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior C. U., 04510 México, D.F. (Mexico); Basiuk, Elena V., E-mail: elbg1111@gmail.com [Centro de Ciencias Aplicadas y Desarrollo Tecnológico, Universidad Nacional Autónoma de México, Circuito Exterior C. U., 04510, México, D.F. (Mexico)

    2015-02-15

    Highlights: • Pristine multi-walled carbon nanotubes were functionalized with aromatic amines. • The amines add onto nanotube defects, likewise they add onto fullerene C{sub 60}. • The addition takes place at elevated temperature and without organic solvents. • Functionalized nanotubes were characterized by a number of instrumental techniques. - Abstract: We employed a direct one-step solvent-free covalent functionalization of solid fullerene C{sub 60} and pristine multi-walled carbon nanotubes (MWCNTs) with aromatic amines 1-aminopyrene (AP), 2-aminofluorene (AF) and 1,5-diaminonaphthalene (DAN). The reactions were carried out under moderate vacuum, in a wide temperature range of 180–250 °C, during relatively short time of about 2 h. To confirm successful amine attachment, a large number of analytical techniques were used (depending on the nanomaterial functionalized) such as Fourier transform infrared, Raman, X-ray photoelectron, {sup 13}C cross-polarization magic angle spinning NMR spectroscopy, thermogravimetric analysis, laser-desorption ionization time-of-flight mass spectrometry, temperature-programmed desorption with mass spectrometric detection, as well as scanning and transmission electron microscopy. The nucleophilic addition of the aromatic amines to C{sub 60} molecule was studied theoretically by using density functional theory (PBE GGA functional with Grimme dispersion correction in conjunction with the DNP basis set). In the case of crystalline C{sub 60}, the solvent-free technique has a limited applicability due to poor diffusion of vaporous aromatic amines into the bulk. Nevertheless, the approach proposed allows for a facile preparation of aromatic amine-functionalized pristine MWCNTs without contamination with other chemical reagents, detergents and solvents, which is especially important for a vast variety of nanotube applications spanning from nanoelectronics to nanomedicine.

  18. Spin states of reduced fullerenes (C60 and C120O) by CW and pulsed EPR

    International Nuclear Information System (INIS)

    Boas, J.F.; Drew, S.C.; Pilbrow, J.R.; Boyd, P.D.W.; Paul, P.; Reed, C.A.; Sun, D.

    2003-01-01

    Full text: The ESTN (Electron Spin Transient Nutation) EPR (Electron Paramagnetic Resonance) experiments reported at Wagga 2002 showed that the spin states of the reduced fullerenes C 120 O (2-), C 120 O (3-) and C 120 O (4-) were S = 1, S = 1/2 and S = 1 respectively. Further experiments using CW (Continuous Wave) EPR have confirmed the results of Paul et al. and have now shown that these states are the ground states of these anions. In the case of C 60 (3-), the recent CW and ESTN EPR experiments have shown that the electronic ground state of this anion is S = 1/2. The observation of ground states of low multiplicity for these anions is contrary to expectations based on MO calculations and the application of Hund's rules. A series of CW EPR experiments on C 60 (3-) have shown that some previous results may need to be re-interpreted. This arises from the delineation of the effects of microwave power, modulation amplitude and frequency, sample temperature and freezing rate on the EPR spectrum which is the combination of a broad line, attributed to C 60 (3-), and a 'spike' attributed to C 120 O impurities and other oxygen related species. Our results cast doubt on the existence of Jahn-Teller effects at low temperatures and of a low-lying spin quartet excited state

  19. Hydrogen storage in single-wall carbon nano-tubes by means of laser excitation

    International Nuclear Information System (INIS)

    Oksengorn, B.

    2010-01-01

    A new mode for hydrogen adsorption and storage in single-wall carbon nano-tubes is used, on the basis of laser excitation. Remember that this method has been useful to obtain, in the case of the fullerene C 60 , many complex C 60 -atoms or C 60 -molecules, where atoms or molecular particles are trapped inside the C 60 -molecules. We think this method might be important to store many hydrogen molecules inside carbon nano-tubes. (author)

  20. Characterizing reactive oxygen generation and bacterial inactivation by a zerovalent iron-fullerene nano-composite device at neutral pH under UV-A illumination

    Energy Technology Data Exchange (ETDEWEB)

    Erdim, Esra [Center for the Environmental Implications of NanoTechnology, Duke University, Durham, NC 27708 (United States); Environmental Engineering Department, Marmara University, Istanbul 34469 (Turkey); Badireddy, Appala Raju [Center for the Environmental Implications of NanoTechnology, Duke University, Durham, NC 27708 (United States); Department of Civil and Environmental Engineering, Duke University, Durham, NC 27708 (United States); Wiesner, Mark R., E-mail: wiesner@duke.edu [Department of Civil and Environmental Engineering, Duke University, Durham, NC 27708 (United States); Department of Civil and Environmental Engineering, Duke University, Durham, NC 27708 (United States)

    2015-02-11

    Highlights: • We synthesized a novel ZVI/nC{sub 60} nano-composite device for multi-ROS generation. • O{sub 2}·{sup −} (UV-A independent) and {sup 1}O{sub 2} (UV-A dependent) are generated at neutral pH. • At low Fe concentration, ZVI/nC{sub 60} device is a better ROS generator than ZVI alone. • C{sub 60} mediates electron transfer from ZVI surface to dissolved O{sub 2} to produce O{sub 2}·{sup −}. • Bacteria are rapidly inactivated by O{sub 2}·{sup −} even at low ZVI/nC{sub 60} ratio. - Abstract: A nano-composite device composed of nano-scale zerovalent iron (ZVI) and C{sub 60} fullerene aggregates (ZVI/nC{sub 60}) was produced via a rapid nucleation method. The device was conceived to deliver reactive oxygen species (ROS) generated by photosensitization and/or electron transfer to targeted contaminants, including waterborne pathogens under neutral pH conditions. Certain variations of the nano-composite were fabricated differing in the amounts of (1) ZVI (0.1 mM and 2 mM) but not nC{sub 60} (2.5 mg-C/L), and (2) nC{sub 60} (0–25 mg-C/L) but not ZVI (0.1 mM). The generation of ROS by the ZVI/nC{sub 60} nano-composites and ZVI nanoparticles was quantified using organic probe compounds. 0.1 mM ZVI/2.5 mg-C/L C{sub 60} generated 3.74-fold higher O{sub 2}·{sup −} concentration and also resulted in an additional 2-log inactivation of Pseudomonas aeruginosa when compared to 0.1 mM ZVI (3-log inactivation). 2 mM ZVI/2.5 mg-C/L nC{sub 60} showed negligible improvement over 2 mM ZVI in terms of O{sub 2}·{sup −} generation or inactivation. Further, incremental amounts of nC{sub 60} in the range of 0–25 mg-C/L in 0.1 mM ZVI/nC{sub 60} led to increased O{sub 2}·{sup −} concentration, independent of UV-A. This study demonstrates that ZVI/nC{sub 60} device delivers (1) enhanced O{sub 2}·{sup −} with nC{sub 60} as a mediator for electron transfer, and (2) {sup 1}O{sub 2} (only under UV-A illumination) at neutral pH conditions.

  1. Modification of C60/C70+Pd film structure under electric field influence during electron emission

    International Nuclear Information System (INIS)

    Czerwosz, E.; Dluzewski, P.; Kozlowski, M.

    2001-01-01

    We investigated the modification of structure of C 60 /C 70 +Pd films during cold electron emission from these films. Films were obtained by vacuum thermal deposition from two sources and were characterised before and after electron emission measurements by transmission electron microscopy and electron diffraction. Films were composed of nanocrystalline Pd objects dispersed in carbon/fullerenes matrix. I-V characteristics for electron emission were obtained in diode geometry with additionally applied voltage along the film surface. The modification of film structure occurred under applied electric field and the grouping of Pd nano crystals into bigger objects was observed

  2. Characteristics of thin film fullerene coatings formed under different deposition conditions by power ion beams

    International Nuclear Information System (INIS)

    Petrov, A.V.; Ryabchikov, A.I.; Struts, V.K.; Usov, Yu.P.; Renk, T.J.

    2007-01-01

    Carbon allotropic form - C 60 and C 70 can be used in microelectronics, superconductors, solar batteries, logic and memory devices to increase processing tool wear resistance, as magnetic nanocomposite materials for record and storage information, in biology, medicine and pharmacology. In many cases it is necessary to have a thin-film containing C 60 and C 70 fullerene carbon coatings. A possibility in principle of thin carbon films formation with nanocrystalline structure and high content ∼30-95% of C 60 and C 70 fullerene mixture using the method of graphite targets sputtering by a power ion beam has been shown. Formation of thin-film containing C 60 and C 70 fullerene carbon coatings were carried out by means of deposition of ablation plasma on silicon substrates. Ablation plasma was generated as result of interaction of high-power pulsed ion beams (HPPIB) with graphite targets of different densities. It has been demonstrated that formation of fullerenes, their amount and characteristics of thin-film coatings depend on the deposition conditions. The key parameter for such process is the deposition rate, which determines thin film formation conditions and, subsequently, its structure and mechanical properties. Nano-hardness, Young module, adhesion to mono-crystalline silicon substrate, friction coefficient, roughness surface of synthesized coatings at the different deposition conditions were measured. These characteristics are under influence of such main process parameters as energy density of HPPIB, which, in turn, determinates the density and temperature of ablation plasma and deposition speed, which is thickness of film deposited for one pulse of ion current. Nano-hardness and Young module meanings are higher at the increasing of power density of ion beam. Adhesion value is less at the high deposition speed. As rule, friction coefficient depends on vice versa from roughness. (authors)

  3. Iron ion implantation into C60 layer

    International Nuclear Information System (INIS)

    Racz, R.; Biri, S.; Csik, A.; Vad, K.

    2011-01-01

    Complete text of publication follows. The soccer ball shaped carbon molecule consisting of 60 carbon atoms (C 60 , fullerene) was discovered in 1985. Since that time the fullerene has become intensively studied. This special molecule has much potential in medical care, biotechnology and nanotechnology. We are motivated to produce special type fullerenes, so called endohedral fullerenes (some alien atoms are encapsulated inside the fullerene cage). The spring of our motivation is that the Fe at C 60 could be applied as a contrast material for MRI (Magnetic Resonance Imaging) or microwave heat therapy. One way to make X at C 60 is the surface production using an ECRIS (Electron Cyclotron Resonance Ion Source). An evaporated or preprepared fullerene layer is irradiated by ions to form a new material during the implantation. By this method several kinds of atomic species, such as Li, Na, K, Rb, Xe were encapsulated into the fullerenes. However evidence for the Fe at C 60 has not been found yet. During the analysis of the irradiated samples three questions must be answered. 1. Are there iron atoms in the layer and where? 2. Does the iron bond to the fullerene? 3. How does the iron bond to the fullerene, inside or outside? Using different investigation tools, SNMS (Secondary Neural Mass Spectrometer), MALDI-TOF (Matrix Assisted Laser Desorption Ionization Time of Flight), XPS (Xray Photoelectron Spectroscopy) or HPLC (High-Performance Liquid Chromatography), all these questions could be clarified step by step. In this paper we made the first steps to answer the first question: fullerene layers irradiated by iron ion beam delivered by the ATOMKI-ECRIS have been analyzed by the ATOMKI-SNMS. The evaporated 90 - 120 nm thick fullerene layers on Si holder were irradiated by Fe 5+ and Fe + ion beams produced from Ferrocene vapor. Samples were irradiated with two different doses (5 10 18 ion/cm 3 and 10 22 ion/cm 3 ) at four ion energies (65 keV, 6.5 keV, 0.2 keV and two of

  4. Fullerene (C{sub 60})/CdS nanocomposite with enhanced photocatalytic activity and stability

    Energy Technology Data Exchange (ETDEWEB)

    Cai, Qiang [Key Laboratory of Advanced Ceramics and Machining Technology, Ministry of Education, School of Materials Science and Engineering, Tianjin University, Tianjin 300072 (China); Hu, Zhuofeng, E-mail: st04hzhf@gmail.com [Department of Chemistry, The Chinese University of Hong Kong, Shatin, New Territories, Hong Kong (China); Zhang, Qian; Li, Boyuan [Key Laboratory of Advanced Ceramics and Machining Technology, Ministry of Education, School of Materials Science and Engineering, Tianjin University, Tianjin 300072 (China); Shen, Zhurui, E-mail: shenzhurui@tju.edu.cn [Key Laboratory of Advanced Ceramics and Machining Technology, Ministry of Education, School of Materials Science and Engineering, Tianjin University, Tianjin 300072 (China)

    2017-05-01

    Highlights: • C{sub 60}/CdS nanocomposite has been fabricated as a novel visible-light-driven photocatalyst. • It exhibits enhanced photocatalytic activity and photostability than that of pure CdS reference. • The C{sub 60} improved the charge separation and transfer of nanocomposite due to its high electron affinity. - Abstract: Herein, the fullerene (C{sub 60})/CdS nanocomposite has been fabricated by a facile one-pot hydrothermal method. Its photocatatlytic hydrogen (H{sub 2}) evolution rate and degradation efficiency of Rhodamine B (Rh B) are evaluated under visible light irradiation (λ ≥ 420 nm). The content of C{sub 60} has been changed from 0.4 wt% to 8 wt%, and the optimal value for photocatalytic activity is determined to be 0.4 wt%. The H{sub 2} evolution rate over this optimal sample reaches 1.73 mmol h{sup −1} g{sup −1} and its apparent degradation rate of Rh B is 0.089 min{sup −1} (degradation efficiency of 97% within 40 min), which is 2.3 times and 1.5 times compared to that of pure CdS reference. Moreover, the photocorrosion of CdS in composite is effectively suppressed, and its photocatalytic activity can be well maintained after three recycles (97.8% retaining for composite vs. 84.4% retaining for CdS). Then, the enhanced photocatalytic activity and stability of C{sub 60}/CdS nanocomposite are further studied by spectroscopic and electrochemical methods. Results show that the C{sub 60} species covering on the surface of CdS can efficiently accelerate the separation and transfer of photoexcited charge carriers, which can improve its activity, and reduce the photocorrosion of CdS.

  5. Asymmetric fission and evaporation of C60r+ (r = 2-4) fullerene ions in ion-C60 collisions: II. Dependence on collisional processes?

    International Nuclear Information System (INIS)

    Rentenier, A; Bordenave-Montesquieu, A; Moretto-Capelle, P; Bordenave-Montesquieu, D

    2004-01-01

    In this paper, a quantitative comparison of our experimental data for the asymmetrical fission (AF) and neutral evaporation of the C 60 molecule under proton impact (part I) is made with data published by other authors and often obtained in rather different collisional systems. The comparison with multicharged ions for which more quantitative data are available is focused on. It is demonstrated that size distributions of fragments, averaged fragment sizes, branching ratios between AF and evaporation or between AF channels, are common to all the collisional systems. Differences only appear when the comparison includes the undissociated stable fullerene ion signals

  6. Photoionization of Xe inside C60: Atom-fullerene hybridization, giant cross-section enhancement, and correlation confinement resonances

    International Nuclear Information System (INIS)

    Madjet, Mohamed E.; Renger, Thomas; Hopper, Dale E.; McCune, Matthew A.; Chakraborty, Himadri S.; Rost, Jan-M.; Manson, Steven T.

    2010-01-01

    A theoretical study of the subshell photoionization of the Xe atom endohedrally confined in C 60 is presented. Powerful hybridization of the Xe 5s state with the bottom edge of C 60 π band is found that induces strong structures in the 5s ionization, causing the cross section to differ significantly from earlier results that omit this hybridization. The hybridization also affects the angular distribution asymmetry parameter of Xe 5p ionization near the Cooper minimum. The 5p cross section, on the other hand, is greatly enhanced by borrowing considerable oscillator strength from the C 60 giant plasmon resonance via the atom-fullerene dynamical interchannel coupling. Beyond the C 60 plasmon energy range the atomic subshell cross sections display confinement-induced oscillations in which, over the large 4d shape resonance region, the dominant 4d oscillations induce their ''clones'' in all degenerate weaker channels known as correlation confinement resonances.

  7. Supramolecular solubilization of fullerenes and radio-fullerenes in aqueous media

    International Nuclear Information System (INIS)

    Braun, T.

    1999-01-01

    In this paper we are dealing with the supramolecular complexation of fullerenes C 60 , C 70 , some functionalized fullerenes and of the dumbbell structured C 120 dimer, with two host molecules, namely γ-cyclo-dextrin (GCD), and sulfocalix[8]arene in order to make them soluble in water. Previous investigations by others have shown that the reactions of some mentioned fullerenes and cyclo-dextrins and calixarenes are very slow and tedious in liquid phase as a result of solvatation effects. That we have decided to pursue the supramolecular complexation as solid-solid reactions by using mechanochemical activation in a ball mill. A mechanochemical treatment was used to enhance chemical reactivity in solid-solid reactions in which GCD give a complex with the C 60 as 2:1 host-guest complex. The calix[8]arene complex with C 60 molecule has been prepared. The sulfonated form of the host is well soluble in water. Endohedral radio-fullerenes of the XandC60 type (where * X is a rare gas, e.g. Ar, Xe, Kr, radionuclide) were prepared by nuclear recoil after neutron irradiation, a method developed by the author The endohedrally labelled fullerenes were then mechanochemically complexed into a labelled supramolecular complex with cyclo-dextrin and calixarene hosts. (author)

  8. Porous polymer monoliths functionalized through copolymerization of a C60 fullerene-containing methacrylate monomer for highly efficient separations of small molecules

    KAUST Repository

    Chambers, Stuart D.; Holcombe, Thomas W.; Švec, František; Frechet, Jean

    2011-01-01

    been prepared and their chromatographic performance have been tested for the separation of small molecules in the reversed phase. While addition of the C60-fullerene monomer to the glycidyl methacrylate-based monolith enhanced column efficiency 18-fold

  9. Photoinduced energy and electron transfer in fullerene- oligothiophene-fullerene triads

    NARCIS (Netherlands)

    Hal, Paul A. van; Knol, Joop; Langeveld-Voss, Bea M.W.; Meskers, Stefan C.J.; Hummelen, J.C.; Janssen, René A.J.

    2000-01-01

    A series of fullerene-oligothiophene-fullerene (C60-nT-C60) triads with n = 3, 6, or 9 thiophene units has been synthesized, and their photophysical properties have been studied using photoinduced absorption and fluorescence spectroscopy in solution and in the solid state as thin films. The results

  10. Fullerene C{sub 70} decorated TiO{sub 2} nanowires for visible-light-responsive photocatalyst

    Energy Technology Data Exchange (ETDEWEB)

    Cho, Er-Chieh [Department of Clinical Pharmacy, School of Pharmacy, College of Pharmacy, Taipei Medical University, Taipei 110, Taiwan (China); Ciou, Jing-Hao [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, Kaohsiung 80708, Taiwan (China); Zheng, Jia-Huei; Pan, Job [Department of Clinical Pharmacy, School of Pharmacy, College of Pharmacy, Taipei Medical University, Taipei 110, Taiwan (China); Hsiao, Yu-Sheng, E-mail: yshsiao@mail.mcut.edu.tw [Department of Materials Engineering, Ming Chi University of Technology, New Taipei City 24301, Taiwan (China); Lee, Kuen-Chan, E-mail: kclee@kmu.edu.tw [Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, Kaohsiung 80708, Taiwan (China); Huang, Jen-Hsien, E-mail: 295604@cpc.com.tw [Department of Green Material Technology, Green Technology Research Institute, CPC Corporation, Kaohsiung 30010, Taiwan (China)

    2015-11-15

    Graphical abstract: - Highlights: • TiO{sub 2} nanowire decorated with C{sub 60} and C{sub 70} derivatives has been synthesized. • The fullerenes impede the charge recombination due to its high electron affinity. • The fullerenes expand the utilization of solar light from UV to visible light. • The modified-TiO{sub 2} has great biocompatibility. - Abstract: In this study, we have synthesized C{sub 60} and C{sub 70}-modified TiO{sub 2} nanowire (NW) through interfacial chemical bonding. The results indicate that the fullerenes (C{sub 60} and C{sub 70} derivatives) can act as sinks for photogenerated electrons in TiO{sub 2}, while the fullerene/TiO{sub 2} is illuminated under ultraviolet (UV) light. Therefore, in comparison to the pure TiO{sub 2} NWs, the modified TiO{sub 2} NWs display a higher photocatalytic activity under UV irradiation. Moreover, the fullerenes also can function as a sensitizer to TiO{sub 2} which expand the utilization of solar light from UV to visible light. The results reveal that the C{sub 70}/TiO{sub 2} NWs show a significant photocatalytic activity for degradation of methylene blue (MB) in visible light region. To better understand the mechanism responsible for the effect of fullerenes on the photocatalytic properties of TiO{sub 2}, the electron only devices and photoelectrochemical cells based on fullerenes/TiO{sub 2} are also fabricated and evaluated.

  11. Asymmetric fission and evaporation of C{sub 60}{sup r+} (r = 2-4) fullerene ions in ion-C{sub 60} collisions: I. Proton results

    Energy Technology Data Exchange (ETDEWEB)

    Rentenier, A; Bordenave-Montesquieu, A; Moretto-Capelle, P; Bordenave-Montesquieu, D [LCAR-IRSAMC, UMR 5589 Universite Paul Sabatier-CNRS, 118 rte de Narbonne, 31062 Toulouse Cedex (France)

    2004-06-28

    A quantitative description of the asymmetric fission (AF) of C{sub 60}{sup r+} fullerene ions (r = 2-4), using a multistop coincidence technique between both fragment ions, is presented. Charged light fragment (LF) and heavy fragment (HF) size distributions are discussed together with the corresponding averaged sizes. Complete AF distributions are reported for the first time for C{sub 60}{sup 2+} ions. Simple dependences of the more probable channels and averaged fragment sizes on the partner size are found and discussed. The LF ones are not very sensitive to the parent fullerene ion charge r and vary linearly with the HF size at least for the largest ones. On the other hand the HF ones present an oscillating dependence against the LF size, the odd-numbered LFs being correlated to a smaller HF size, and depend on r. In the comparison of branching ratios between AF and the competing pure neutral evaporation channel, some emphasis is given to the behaviour of the unimolecular processes with r which are compared with the evolution of the activation energies and fission barriers. From a close examination of the individual HF distributions the production mechanisms of odd-n fragments are discussed, and the most probable dissociation channels of even-numbered C{sub n}{sup +} excited carbon clusters identified. Finally, an analysis of the neutral channels is also presented for the first time, the total neutral mass N (in carbon units) being deduced from the mass conservation law. Surprising similarities between the charged LF- and N-distributions are found. AF processes are also identified where light neutrals and ions play a symmetrical role. These findings lead us to suggest that a concerted emission of ions and heavy neutrals is probably a fission mechanism to be considered to understand the AF process of the C{sub 60} molecule in addition to the often assumed multistep fragmentation cascade scheme.

  12. Th(IV) Adsorption onto Oxidized Multi-Walled Carbon Nanotubes in the Presence of Hydroxylated Fullerene and Carboxylated Fullerene.

    Science.gov (United States)

    Wang, Jing; Liu, Peng; Li, Zhan; Qi, Wei; Lu, Yan; Wu, Wangsuo

    2013-09-17

    The adsorption of Th(IV) onto the surface of oxidized multi-walled carbon nanotubes (oMWCNTs) in the absence and presence of hydroxylated fullerene (C 60 (OH) n ) and carboxylated fullerene (C 60 (C(COOH)₂) n ) has been investigated. C 60 (OH) n , C 60 (C(COOH)₂) n and oMWCNTs have been chosen as model phases because of their representative in carbon nano-materials family. Adsorption experiments were performed by batch procedure as a function of contact time, pH, ionic strength, and temperature. The results demonstrated that the adsorption of Th(IV) was rapidly reached equilibrium and the kinetic process could be described by a pseudo-second-order rate model very well. Th(IV) adsorption on oMWCNTs was dependent on pH but independent on ionic strength. Adsorption isotherms were correlated better with the Langmuir model than with the Freundlich model. The thermodynamic parameters calculated from temperature-dependent adsorption isotherms suggested that Th(IV) adsorption on oMWCNTs was spontaneous and endothermic. Compared with the adsorption of Th(IV) on the same oMWCNTs free of C 60 (OH) n or C 60 (C(COOH)₂) n , the study of a ternary system showed the inhibition effect of C 60 (OH) n at high concentration on the adsorption of Th(IV) in a pH range from neutral to slightly alkaline; whereas the promotion effect of C 60 (C(COOH)₂) n , even at its low concentration, on Th(IV) adsorption was observed in acid medium.

  13. Th(IV Adsorption onto Oxidized Multi-Walled Carbon Nanotubes in the Presence of Hydroxylated Fullerene and Carboxylated Fullerene

    Directory of Open Access Journals (Sweden)

    Wangsuo Wu

    2013-09-01

    Full Text Available The adsorption of Th(IV onto the surface of oxidized multi-walled carbon nanotubes (oMWCNTs in the absence and presence of hydroxylated fullerene (C60(OHn and carboxylated fullerene (C60(C(COOH2n has been investigated. C60(OHn, C60(C(COOH2n and oMWCNTs have been chosen as model phases because of their representative in carbon nano-materials family. Adsorption experiments were performed by batch procedure as a function of contact time, pH, ionic strength, and temperature. The results demonstrated that the adsorption of Th(IV was rapidly reached equilibrium and the kinetic process could be described by a pseudo-second-order rate model very well. Th(IV adsorption on oMWCNTs was dependent on pH but independent on ionic strength. Adsorption isotherms were correlated better with the Langmuir model than with the Freundlich model. The thermodynamic parameters calculated from temperature-dependent adsorption isotherms suggested that Th(IV adsorption on oMWCNTs was spontaneous and endothermic. Compared with the adsorption of Th(IV on the same oMWCNTs free of C60(OHn or C60(C(COOH2n, the study of a ternary system showed the inhibition effect of C60(OHn at high concentration on the adsorption of Th(IV in a pH range from neutral to slightly alkaline; whereas the promotion effect of C60(C(COOH2n, even at its low concentration, on Th(IV adsorption was observed in acid medium.

  14. Effects of carbon nanomaterials fullerene C{sub 60} and fullerol C{sub 60}(OH){sub 18-22} on gills of fish Cyprinus carpio (Cyprinidae) exposed to ultraviolet radiation

    Energy Technology Data Exchange (ETDEWEB)

    Socoowski Britto, Roberta; Longaray Garcia, Marcia; Martins da Rocha, Alessandra [Universidade Federal do Rio Grande - FURG, Instituto de Ciencias Biologicas, Campus Carreiros, Av. Italia km 8 s/n, Rio Grande, RS (Brazil); Programa de Pos Graduacao em Fisiologia Animal Comparada - Fisiologia Animal Comparada, FURG (Brazil); Artigas Flores, Juliana [Universidade Federal do Rio Grande - FURG, Instituto de Ciencias Biologicas, Campus Carreiros, Av. Italia km 8 s/n, Rio Grande, RS (Brazil); Pinheiro, Mauricio V. Brant [Departamento de Fisica, ICEx, Universidade Federal de Minas Gerais, MG (Brazil); Monserrat, Jose Maria [Universidade Federal do Rio Grande - FURG, Instituto de Ciencias Biologicas, Campus Carreiros, Av. Italia km 8 s/n, Rio Grande, RS (Brazil); Programa de Pos Graduacao em Fisiologia Animal Comparada - Fisiologia Animal Comparada, FURG (Brazil); Ribas Ferreira, Josencler L., E-mail: josenclerf@gmail.com [Universidade Federal do Rio Grande - FURG, Instituto de Ciencias Biologicas, Campus Carreiros, Av. Italia km 8 s/n, Rio Grande, RS (Brazil); Programa de Pos Graduacao em Fisiologia Animal Comparada - Fisiologia Animal Comparada, FURG (Brazil)

    2012-06-15

    In consequence of their growing use and demand, the inevitable environmental presence of nanomaterials (NMs) has raised concerns about their potential deleterious effects to aquatic environments. The carbon NM fullerene (C{sub 60}), which forms colloidal aggregates in water, and its water-soluble derivative fullerol (C{sub 60}(OH){sub 18-22}), which possesses antioxidant properties, are known to be photo-excited by ultraviolet (UV) or visible light. To investigate their potential hazards to aquatic organisms upon exposure to UV sunlight, this study analyzed (a) the in vitro behavior of fullerene and fullerol against peroxyl radicals (ROO{center_dot}) under UV-A radiation and (b) the effects of these photo-excited NMs on oxidative stress parameters in functional gills extracted from the fish Cyprinus carpio (Cyprinidae). The variables measured were the total antioxidant capacity, lipid peroxidation (TBARS), the activities of the antioxidant enzymes glutathione reductase (GR) and glutamate cysteine ligase (GCL), and the levels of the non-enzymatic antioxidant glutathione (GSH). The obtained results revealed the following: (1) both NMs behaved in vitro as antioxidants against ROO{center_dot} in the dark and as pro-oxidants in presence of UV-A, the latter effect being reversed by the addition of sodium azide, which is a singlet oxygen ({sup 1}O{sub 2}) quencher; (2) fullerene induced toxicity with or without UV-A incidence, with a significant (p < 0.05) increase in lipid peroxidation (with greater damage under illumination), a decrease in GCL activity, and the depletion of GSH stocks (under illumination), all of which were attributed to {sup 1}O{sub 2} generation; and (3) fullerol also decreased GCL activity and GSH formation (p < 0.05) but without lipid damage. The overall results show that fullerene can be toxic with or without light incidence, whereas UV radiation seems to play a key role in the environmental toxicity of carbon NMs through {sup 1}O{sub 2} formation.

  15. Flat-on ambipolar triphenylamine/C60 nano-stacks formed from the self-organization of a pyramid-sphere-shaped amphiphile.

    Science.gov (United States)

    Liang, Wei-Wei; Huang, Chi-Feng; Wu, Kuan-Yi; Wu, San-Lien; Chang, Shu-Ting; Cheng, Yen-Ju; Wang, Chien-Lung

    2016-04-21

    A giant amphiphile, which is constructed with an amorphous nano-pyramid (triphenylamine, TPA) and a crystalline nano-sphere (C 60 ), was synthesized. Structural characterization indicates that this pyramid-sphere-shaped amphiphile ( TPA-C 60 ) forms a solvent-induced ordered phase, in which the two constituent units self-assemble into alternating stacks of two-dimensional (2D) TPA and C 60 nano-sheets. Due to the complexity of the molecular structure and the amorphous nature of the nano-pyramid, phase formation was driven by intermolecular C 60 -C 60 interactions and the ordered phase could not be reformed from the TPA-C 60 melt. Oriented crystal arrays of TPA-C 60 , which contain flat-on TPA/C 60 nano-stacks, can be obtained via a PDMS-assisted crystallization (PAC) technique. The flat-on dual-channel supramolecular structure of TPA-C 60 delivered ambipolar and balanced charge-transport characteristics with an average μ e of 2.11 × 10 -4 cm 2 V -1 s -1 and μ h of 3.37 × 10 -4 cm 2 V -1 s -1 . The anisotropic charge-transport ability of the pyramid-sphere-shaped amphiphile was further understood based on the lattice structure and the lattice orientation of TPA-C 60 revealed from electron diffraction analyses.

  16. Functionalization of [60] fullerene with butadienes: A DFT study

    International Nuclear Information System (INIS)

    Beheshtian, Javad; Peyghan, Ali Ahmadi; Bagheri, Zargham

    2012-01-01

    Highlights: ► Reaction of C 60 with 2,3-dimethylbutadiene (DMB) is theoretically investigated. ► The HOMO of DMB interacts with the LUMO of C 60 via a Diels Alder reaction. ► Work function of C 60 is decreased by increasing the number of DMB molecules. ► The reaction may facilitate the field electron emission from C 60 surface. - Abstract: We have performed a density functional study on the reaction of C 60 fullerene with one to six 2,3-dimethylbutadiene (DMB) molecule(s) which has previously been investigated by experimental researchers. Based on the obtained results, it has been found that (1) the reaction is regioselective, so that the DMB molecule prefers to be adsorbed atop a C-C bond which is shared between two hexagonal rings of C 60 (in good agreement with the experimental results) with reaction energy of −0.98 eV; (2) the HOMO of DMB interacts with the LUMO of C 60 via a Diels Alder reaction; (3) the energy of reaction and work function of C 60 are decreased by increasing the number of adsorbed DMB molecules; (4) the HOMO–LUMO energy gap of C 60 is slightly changed upon the reaction; (5) the reaction reduces the potential barrier of the field electron emission of C 60 surface.

  17. Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

    International Nuclear Information System (INIS)

    Zope, Rajendra R.; Baruah, Tunna; Bhusal, Shusil; Basurto, Luis; Jackson, Koblar

    2015-01-01

    We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to the outer fullerene cage and has insignificant contribution from the encapsulated unit. Thus, the outer fullerene cages effectively shield the encapsulated clusters and behave like Faraday cages. The polarizability of endohedral fullerenes is slightly smaller than the polarizability of the corresponding bare carbon fullerenes. The application of the site specific polarizabilities to C 60 @C 240 and C 60 @C 180 onions shows that, compared to the polarizability of isolated C 60 fullerene, the encapsulation of the C 60 in C 240 and C 180 fullerenes reduces its polarizability by 75% and 83%, respectively. The differences in the polarizability of C 60 in the two onions is a result of differences in the bonding (intershell electron transfer), fullerene shell relaxations, and intershell separations. The site specific analysis further shows that the outer atoms in a fullerene shell contribute most to the fullerene polarizability

  18. Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

    Science.gov (United States)

    Zope, Rajendra R.; Bhusal, Shusil; Basurto, Luis; Baruah, Tunna; Jackson, Koblar

    2015-08-01

    We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to the outer fullerene cage and has insignificant contribution from the encapsulated unit. Thus, the outer fullerene cages effectively shield the encapsulated clusters and behave like Faraday cages. The polarizability of endohedral fullerenes is slightly smaller than the polarizability of the corresponding bare carbon fullerenes. The application of the site specific polarizabilities to C60@C240 and C60@C180 onions shows that, compared to the polarizability of isolated C60 fullerene, the encapsulation of the C60 in C240 and C180 fullerenes reduces its polarizability by 75% and 83%, respectively. The differences in the polarizability of C60 in the two onions is a result of differences in the bonding (intershell electron transfer), fullerene shell relaxations, and intershell separations. The site specific analysis further shows that the outer atoms in a fullerene shell contribute most to the fullerene polarizability.

  19. Stable Au–C bonds to the substrate for fullerene-based nanostructures

    Directory of Open Access Journals (Sweden)

    Taras Chutora

    2017-05-01

    Full Text Available We report on the formation of fullerene-derived nanostructures on Au(111 at room temperature and under UHV conditions. After low-energy ion sputtering of fullerene films deposited on Au(111, bright spots appear at the herringbone corner sites when measured using a scanning tunneling microscope. These features are stable at room temperature against diffusion on the surface. We carry out DFT calculations of fullerene molecules having one missing carbon atom to simulate the vacancies in the molecules resulting from the sputtering process. These modified fullerenes have an adsorption energy on the Au(111 surface that is 1.6 eV higher than that of C60 molecules. This increased binding energy arises from the saturation by the Au surface of the bonds around the molecular vacancy defect. We therefore interpret the observed features as adsorbed fullerene-derived molecules with C vacancies. This provides a pathway for the formation of fullerene-based nanostructures on Au at room temperature.

  20. Zero-charged catanionic lamellar liquid crystals doped with fullerene C60 for potential applications in tribology.

    Science.gov (United States)

    Chen, Mengjun; Liu, Baoyong; Wang, Xiaolin; Fu, Yanxu; Hao, Jingcheng; Li, Hongguang

    2017-09-20

    The formation of lamellar liquid crystals (LLCs) has been demonstrated in a few salt-free catanionic surfactant systems and their properties have been well documented. However, examples of their combination with other materials are relatively rare. Herein, a salt-free zero-charged catanionic surfactant with low chain melting temperature was prepared by mixing equimolar tetradecyltrimethylammonium oxide (TTAOH) and oleic acid (OA) in water, and its concentration-dependent aggregate transition was investigated. In the dilute region (c TTAO ≤ 5 wt%), fluorescence microscopy observations revealed the formation of vesicles (the L αv phase). Further increasing c TTAO induced a transition from the L αv phase to LLCs via a region where vesicles and lamellae coexist. With ordered hydrophobic domains, the LLCs can be used as hosts for the doping of fullerene C 60 (refers to C 60 hereafter) with the highest C 60 /TTAO weight ratio of 0.04. The doping of C 60 effectively improves the viscoelasticity of the LLCs confirmed by rheological characterization while only slight modifications on their matrixes have been detected using small angle X-ray scattering measurements. The LLC/C 60 hybrids with c TTAO = 80 wt% were then subjected to tribological measurements, and an obvious reduction in their friction coefficients and wear volumes was observed. The C 60 /TTAO weight ratio at which the best tribological performance appears was determined to be 0.01. Our results indicate that the combination of C 60 and catanionic LLCs could lead to the appearance of a new generation of environmentally-benign lubricants.

  1. Effect of magnetic fullerene on magnetization reversal created at the Fe/C60 interface.

    Science.gov (United States)

    Mallik, Srijani; Mattauch, Stefan; Dalai, Manas Kumar; Brückel, Thomas; Bedanta, Subhankar

    2018-04-03

    Probing the hybridized magnetic interface between organic semiconductor (OSC) and ferromagnetic (FM) layers has drawn significant attention in recent years because of their potential in spintronic applications. Recent studies demonstrate various aspects of organic spintronics such as magnetoresistance, induced interface moment etc. However, not much work has been performed to investigate the implications of such OSC/FM interfaces on the magnetization reversal and domain structure which are the utmost requirements for any applications. Here, we show that non-magnetic Fullerene can obtain non-negligible magnetic moment at the interface of Fe(15 nm)/C 60 (40 nm) bilayer. This leads to substantial effect on both the magnetic domain structure as well as the magnetization reversal when compared to a single layer of Fe(15 nm). This is corroborated by the polarized neutron reflectivity (PNR) data which indicates presence of hybridization at the interface by the reduction of magnetic moment in Fe. Afterwards, upto 1.9 nm of C 60 near the interface exhibits magnetic moment. From the PNR measurements it was found that the magnetic C 60 layer prefers to be aligned anti-parallel with the Fe layer at the remanant state. The later observation has been confirmed by domain imaging via magneto-optic Kerr microscopy.

  2. Oscillation of nested fullerenes (carbon onions) in carbon nanotubes

    International Nuclear Information System (INIS)

    Thamwattana, Ngamta; Hill, James M.

    2008-01-01

    Nested spherical fullerenes, which are sometimes referred to as carbon onions, of I h symmetries which have N(n) carbon atoms in the nth shell given by N(n) = 60n 2 are studied in this paper. The continuum approximation together with the Lennard-Jones potential is utilized to determine the resultant potential energy. High frequency nanoscale oscillators or gigahertz oscillators created from fullerenes and both single- and multi-walled carbon nanotubes have attracted much attention for a number of proposed applications, such as ultra-fast optical filters and ultra-sensitive nano-antennae that might impact on the development of computing and signalling nano-devices. Further, it is only at the nanoscale where such gigahertz frequencies can be achieved. This paper focuses on the interaction of nested fullerenes and the mechanics of such molecules oscillating in carbon nanotubes. Here we investigate such issues as the acceptance condition for nested fullerenes into carbon nanotubes, the total force and energy of the nested fullerenes, and the velocity and gigahertz frequency of the oscillating molecule. In particular, optimum nanotube radii are determined for which nested fullerenes oscillate at maximum velocity and frequency, which will be of considerable benefit for the design of future nano-oscillating devices

  3. Transformation of methano[60]fullerenes in dihydrofullerofuranes induced by electron transfer

    International Nuclear Information System (INIS)

    Yanilkin, V.V.; Toropchina, A.V.; Morozov, V.I.; Nastapova, N.V.; Gubskaya, V.P.; Sibgatullina, F.G.; Azancheev, N.M.; Efremov, Yu.Ya.; Nuretdinov, I.A.

    2004-01-01

    The electrochemical reduction of methano[60]fullerenes (61-acetyl-61-(diethoxyphosphoryl)methano-60-fullerene 1, 61-acetyl-61-(diisopropoxyphosphoryl)methano-60-fullerene 2, 61-(2,2-diethoxyacetyl)-61-(diethoxy-phosphoryl)methano-60-fullerene 3, 61-phenyl-61-(1,2-dioxo-3,3-dimethyl-buthyl)methano-60-fullerene 4) in o-dichlorobenzene-DMF (3:1 v/v)/0.1 M Bu 4 NBF 4 on a glass-carbon electrode proceeds in a few steps. The reversible transfer of the first electron results in the formation of radical anions registered by ESR method. The subsequent reduction proceeds differently because of the various stability of anionic intermediates. The radical anions of the methanofullerenes 3 and 4 are less stable than the radical anions of compounds 1 and 2 and less stable than the radical anions of methanofullerenes, which contain an ester and/or a phosphonate group. The opening of a cyclopropane ring occurs during the stage of the formation of radical trianions of methanofullerenes 1, 2. The same process for compounds 3, 4 proceeds slowly in radical anions and fast in dianions. The opening of cyclopropane ring for all compounds is not accompanied by the elimination of methanogroup and results in the formation of dihydrofullerenofurane derivatives. The transformation of methanofullerene 3 induced by single electron transfer proceeds via a chain reaction mechanism

  4. Extraction and HPLC- UV Analysis of C60, C70, and [6,6]-phenyl C61-butyric acid methyl ester in Synthetic and Natural Waters

    Science.gov (United States)

    Studies have shown that C60 fullerene can form stable colloidal suspensions in water that result in C60 aqueous concentrations many orders of magnitude above C60's aqueous solubility; however, quantitative methods for the analysis of C60 and other fullerenes in environmental medi...

  5. Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

    Energy Technology Data Exchange (ETDEWEB)

    Zope, Rajendra R., E-mail: rzope@utep.edu; Baruah, Tunna [Department of Physics, The University of Texas at El Paso, El Paso, Texas 79958 (United States); Computational Science Program, The University of Texas at El Paso, El Paso, Texas 79958 (United States); Bhusal, Shusil; Basurto, Luis [Department of Physics, The University of Texas at El Paso, El Paso, Texas 79958 (United States); Jackson, Koblar [Physics Department and Science of Advanced Materials Ph.D. Program, Central Michigan University, Mt. Pleasant, Michigan 48859 (United States)

    2015-08-28

    We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to the outer fullerene cage and has insignificant contribution from the encapsulated unit. Thus, the outer fullerene cages effectively shield the encapsulated clusters and behave like Faraday cages. The polarizability of endohedral fullerenes is slightly smaller than the polarizability of the corresponding bare carbon fullerenes. The application of the site specific polarizabilities to C{sub 60}@C{sub 240} and C{sub 60}@C{sub 180} onions shows that, compared to the polarizability of isolated C{sub 60} fullerene, the encapsulation of the C{sub 60} in C{sub 240} and C{sub 180} fullerenes reduces its polarizability by 75% and 83%, respectively. The differences in the polarizability of C{sub 60} in the two onions is a result of differences in the bonding (intershell electron transfer), fullerene shell relaxations, and intershell separations. The site specific analysis further shows that the outer atoms in a fullerene shell contribute most to the fullerene polarizability.

  6. Fullerenic structures and such structures tethered to carbon materials

    Science.gov (United States)

    Goel, Anish; Howard, Jack B.; Vander Sande, John B.

    2010-01-05

    The fullerenic structures include fullerenes having molecular weights less than that of C.sub.60 with the exception of C.sub.36 and fullerenes having molecular weights greater than C.sub.60. Examples include fullerenes C.sub.50, C.sub.58, C.sub.130, and C.sub.176. Fullerenic structure chemically bonded to a carbon surface is also disclosed along with a method for tethering fullerenes to a carbon material. The method includes adding functionalized fullerene to a liquid suspension containing carbon material, drying the suspension to produce a powder, and heat treating the powder.

  7. Structure and Properties of the Nonface-Spiral Fullerenes T-C380, D3-C384, D3-C440, and D3-C672 and Their Halma and Leapfrog Transforms

    DEFF Research Database (Denmark)

    Wirz, Lukas; Tonner, Ralf; Avery, James Emil

    2013-01-01

    The structure and properties of the three smallest nonface-spiral (NS) fullerenes NS-T-C380, NS-D3-C384, NS-D3-C440, and the first isolated pentagon NS-fullerene, NS-D3-C672, are investigated in detail. They are constructed by either a generalized face-spiral algorithm or by vertex insertions......-fullerenes compared to C60, but, as expected, in a lower stability than most stable isomers. None of the many investigated halma transforms on nonspiral fullerenes, NS-T-C380, NS-D3-C384, NS-D3-C440, and NS-D3-C672, admit any spirals, and we conjecture that all halma transforms of NS-fullerenes belong to the class...

  8. Impacts of fullerene C60 and virgin olive oil on cadmium-induced genotoxicity in rats.

    Science.gov (United States)

    Aly, Fayza M; Kotb, Ahmed M; Haridy, Mohie A M; Hammad, Seddik

    2018-07-15

    Currently, cadmium is considered to be one of the major environmental pollutants. Environmentally, cadmium is released in various forms e.g. oxide, chloride and sulphide. The aim of the present study was to examine the genotoxic impact of fullerene nanoparticles C 60 (C 60 ) and virgin olive oil (VOO) on cadmium chloride (CdCl 2 )-induced genotoxicity in rats. To evaluate these effects on DNA damage and chromosomal frequency, 25 albino rats were randomly assigned to 5 groups (n=5 per group): Group 1 served as a control; Group 2 received a single intraperitoneal dose of CdCl 2 (3.5mg/kg); Group 3 animals were treated with C 60 (4mg/kg, orally) every other day for 20days; Group 4 received a single intraperitoneal dose of CdCl 2 (3.5mg/kg) and an oral dose of C 60 (4mg/kg); and Group 5 received a single intraperitoneal dose of CdCl 2 (3.5mg/kg) and oral doses of VOO every other day for 20 consecutive days. Genotoxic and anti-genotoxic effects of C 60 and VOO were evaluated in the liver, kidney and bone marrow using molecular and cytogenetic assays. As expected, CdCl 2 and C 60 administration was associated with band number alterations in both liver and kidney; however, C 60 pretreatment recovered to approximately basal number. Surprisingly, C 60 and VOO significantly attenuated the genotoxic effects caused by CdCl 2 in livers and kidneys. In bone marrow, in addition to a reduction in the chromosomal number, several chromosomal aberrations were caused by CdCl 2 . These chromosomal alterations were also reversed by C 60 and VOO. In conclusion, molecular and cytogenetic studies showed that C 60 and VOO exhibit anti-genotoxic agents against CdCl 2 -induced genotoxicity in rats. Further studies are needed to investigate the optimal conditions for potential biomedical applications of these anti-genotoxic agents. Copyright © 2018 Elsevier B.V. All rights reserved.

  9. Functionalization of [60] fullerene with butadienes: A DFT study

    Energy Technology Data Exchange (ETDEWEB)

    Beheshtian, Javad [Department of Chemistry, Shahid Rajaee Teacher Training University, P.O. Box: 16875-163, Tehran (Iran, Islamic Republic of); Peyghan, Ali Ahmadi, E-mail: ahmadi.iau@gmail.com [Young Researchers Club, Islamic Azad University, Islamshahr Branch, Tehran (Iran, Islamic Republic of); Bagheri, Zargham [Physics group, Science department, Islamic Azad University, Islamshahr Branch, P.O. Box: 33135-369, Islamshahr, Tehran (Iran, Islamic Republic of)

    2012-09-01

    Highlights: Black-Right-Pointing-Pointer Reaction of C{sub 60} with 2,3-dimethylbutadiene (DMB) is theoretically investigated. Black-Right-Pointing-Pointer The HOMO of DMB interacts with the LUMO of C{sub 60} via a Diels Alder reaction. Black-Right-Pointing-Pointer Work function of C{sub 60} is decreased by increasing the number of DMB molecules. Black-Right-Pointing-Pointer The reaction may facilitate the field electron emission from C{sub 60} surface. - Abstract: We have performed a density functional study on the reaction of C{sub 60} fullerene with one to six 2,3-dimethylbutadiene (DMB) molecule(s) which has previously been investigated by experimental researchers. Based on the obtained results, it has been found that (1) the reaction is regioselective, so that the DMB molecule prefers to be adsorbed atop a C-C bond which is shared between two hexagonal rings of C{sub 60} (in good agreement with the experimental results) with reaction energy of -0.98 eV; (2) the HOMO of DMB interacts with the LUMO of C{sub 60} via a Diels Alder reaction; (3) the energy of reaction and work function of C{sub 60} are decreased by increasing the number of adsorbed DMB molecules; (4) the HOMO-LUMO energy gap of C{sub 60} is slightly changed upon the reaction; (5) the reaction reduces the potential barrier of the field electron emission of C{sub 60} surface.

  10. Fabrication of fullerene nano-strucutres in mixed films and devices utilizing fullerene nano-structures

    KAUST Repository

    Zhong, Yufei; Amassian, Aram; Tajima, Keisuke

    2017-01-01

    Embodiments provide methods for controlling crystallization of fullerene compounds in mixed films comprising one or more polymers. Methods can include depositing fullerene mixed films comprising one or more polymers on crystalline fullerene

  11. Non-Covalent Functionalisation of C30 Fullerene by Pyrrole-n-Carboxylic Acid (n=2, 3): Density Functional Theory Studies

    Science.gov (United States)

    Harismah, Kun; Mirzaei, Mahmoud; Ghasemi, Nahid; Nejati, Mohammad

    2017-12-01

    For functionalisation of a representative C30 fullerene nanostructure by pyrrole-n-carboxylic acid (PnCA; n=2, 3) their stabilities and properties were investigated based on density functional theory calculations. Parallel calculations were also done for C60 fullerene as evidence for comparing the results. Non-covalent interactions are considered to make the functionalised structures. In contrast with the spherical shape of C60, the shape of C30 fullerene is elliptical; therefore, the functionalisation processes were done for both axial and equatorial elliptical positions (AC30 and EC30). The results indicated that both the positions of C30 have almost equivalent chances to be functionalised by PnCA; but functionalisation by P2CA is slightly more favourable than P3CA, either for C60. The illustrated molecular orbitals' distributions indicated that the direction of charge transfer could be considered from PnCA counterparts to fullerene counterparts. The molecular properties indicated more reactivity for C30 than for C60 fullerene. Finally, the atomic scale quadrupole coupling constants indicated different roles for N and O atoms of PnCA in the functionalised models.

  12. Fabrication of fullerene nano-strucutres in mixed films and devices utilizing fullerene nano-structures

    KAUST Repository

    Zhong, Yufei

    2017-04-06

    Embodiments provide methods for controlling crystallization of fullerene compounds in mixed films comprising one or more polymers. Methods can include depositing fullerene mixed films comprising one or more polymers on crystalline fullerene substrates and annealing the deposited mixed films. Methods can further include one or more of exposing the annealed mixed film to UV light, and washing the annealed mixed film with a solvent. Fullerene compounds can include one or more of PCBM, PCBNB, and PCBA.

  13. Classical molecular dynamics simulations of fusion and fragmentation in fullerene-fullerene collisions

    International Nuclear Information System (INIS)

    Verkhovtsev, A.; Korol, A.V.; Solovyov, A.V.

    2017-01-01

    We present the results of classical molecular dynamics simulations of collision-induced fusion and fragmentation of C 60 fullerenes, performed by means of the MBN Explorer software package. The simulations provide information on structural differences of the fused compound depending on kinematics of the collision process. The analysis of fragmentation dynamics at different initial conditions shows that the size distributions of produced molecular fragments are peaked for dimers, which is in agreement with a well-established mechanism of C 60 fragmentation via preferential C 2 emission. Atomic trajectories of the colliding particles are analyzed and different fragmentation patterns are observed and discussed. On the basis of the performed simulations, characteristic time of C 2 emission is estimated as a function of collision energy. The results are compared with experimental time-of-flight distributions of molecular fragments and with earlier theoretical studies. Considering the widely explored case study of C 60 -C 60 collisions, we demonstrate broad capabilities of the MBN Explorer software, which can be utilized for studying collisions of a broad variety of nano-scale and bio-molecular systems by means of classical molecular dynamics. (authors)

  14. Nanostructured Al/Al4C3 composites reinforced with graphite or fullerene and manufactured by mechanical milling and spark plasma sintering

    International Nuclear Information System (INIS)

    Robles Hernández, F.C.; Calderon, H.A.

    2012-01-01

    Highlights: ► Fullerene mix (C 60 + C 70 + soot) is effective to manufacture nanostructured Al/Al 4 C 3 . ► Carbon in the fullerene mix is more reactive with Al that that present in graphite. ► A complete transformation of carbon into Al 4 C 3 is observed in the Al/fullerene. ► Milling and sintering conditions preserve the nanostructured nature of the composites. ► Hardness improvement: 375% Al/graphite and 582% for Al/fullerene composites. - Abstract: Nanostructured Al matrix composites with reinforcements of graphite or fullerene (C 60 + C 70 + soot) have been produced by mechanical milling and spark plasma sintering (SPS). X-ray diffraction and transmission electron microscopy show that C 60 + C 70 withstand longer mechanical milling/alloying times than graphite. Fullerene is a good control agent during mechanical alloying resulting in a denser Al/fullerene composite when compared to the Al/graphite one. A refinement mechanism that takes place during mechanical alloying of fullerene and graphite is experimentally found and correspondingly discussed. Such a mechanism plays a major role in the amorphization of graphite. The larger surface area of the fullerene mix after milling promotes a better interaction with Al and hence allows its complete transformation into Al 4 C 3 during the SPS process. The sintered products show an increase in hardness for the Al/fullerene composite of 6 times and only 4 times for the Al/graphite composite. The SPS technique shows to be an excellent method to transform the fullerene into Al 4 C 3 while preserving its nanostructured nature.

  15. Fullerene (C-60)-transitional metal (Ti) composites: Structural and biological properties of the thin films

    Czech Academy of Sciences Publication Activity Database

    Vacík, Jiří; Lavrentiev, Vasyl; Novotná, Katarína; Bačáková, Lucie; Lisá, Věra; Vorlíček, Vladimír; Fajgar, Radek

    2010-01-01

    Roč. 19, 2-3 (2010), s. 242-246 ISSN 0925-9635. [New Diamond and Nano Carbon Conference (NDNC) 2009. Traverse City, Michigan, 07.06.2009-11.06.2009] R&D Projects: GA AV ČR(CZ) KAN400480701; GA AV ČR IAA400100701; GA AV ČR IAA200480702; GA MŠk(CZ) LC06041 Institutional research plan: CEZ:AV0Z10480505; CEZ:AV0Z50110509; CEZ:AV0Z20650511; CEZ:AV0Z40720504; CEZ:AV0Z10100520 Keywords : fullerene * titanium * composite materials Subject RIV: JI - Composite Materials Impact factor: 1.825, year: 2010

  16. Interaction between fullerene halves C_n (n ≤ 40) and single wall carbon nanotube

    International Nuclear Information System (INIS)

    Sharma, Amrish; Kaur, Sandeep; Mudahar, Isha

    2016-01-01

    We have investigated the structural and electronic properties of carbon nanotube with small fullerene halves C_n (n ≤ 40) which are covalently bonded to the side wall of an armchair single wall carbon nanotube (SWCNT) using first principle method based on density functional theory. The fullerene size results in weak bonding between fullerene halves and carbon nanotube (CNT). Further, it was found that the C-C bond distance that attaches the fullerene half and CNT is of the order of 1.60 Å. The calculated binding energies indicate the stability of the complexes formed. The HOMO-LUMO gaps and electron density of state plots points towards the metallicity of the complex formed. Our calculations on charge transfer reveal that very small amount of charge is transferred from CNT to fullerene halves.

  17. Toxicity and bioaccumulation of xenobiotic organic compounds in the presence of aqueous suspensions of aggregates of nano-C60

    DEFF Research Database (Denmark)

    Baun, Anders; Sørensen, Sara Nørgaard; Rasmussen, R.F.

    2008-01-01

    The potential of C60-nanoparticles (Buckminster fullerenes) as contaminant carriers in aqueous systems was studied in a series of toxicity tests with algae (Pseudokirchneriella subcapitata) and crustaceans (Daphnia magna). Four common environmental contaminants (atrazine, methyl parathion, pentac...

  18. In Silico Study of Spacer Arm Length Influence on Drug Vectorization by Fullerene C60

    Directory of Open Access Journals (Sweden)

    Haifa Khemir

    2015-01-01

    Full Text Available This work studies theoretically the effect of spacer arm lengths on the characteristics of a fullerene C60-based nanovector. The spacer arm is constituted of a carbon chain including a variable number of methylene groups (n = 2–11. To improve the ability of the fullerene carriage, two arms are presented simultaneously through a malonyl bridge. Then the evolution of selected physicochemical parameters is monitored as a function of the spacer arm length and the angle between the two arms. We show here that while the studied characteristics are almost independent of the spacer arm length or vary monotonically with it, the dipole moment and its orientation vary periodically with the parity of the number of carbon atoms. This periodicity is related to both modules and orientations of dipole moments of the spacer arms. In the field of chemical synthesis, these results highlight the importance of theoretical calculations for the optimization of operating conditions. In the field of drug discovery, they show that theoretical calculations of the chemical properties of a drug candidate can help predict its in vivo behaviour, notably its bioavailability and biodistribution, which are known to be tightly dependent of its polarity.

  19. The performance of selected semi-empirical and DFT methods in studying C60 fullerene derivatives

    Science.gov (United States)

    Sikorska, Celina; Puzyn, Tomasz

    2015-11-01

    The capability of reproducing the open circuit voltages (V oc) of 15 representative C60 fullerene derivatives was tested using the selected quantum mechanical methods (B3LYP, PM6, and PM7) together with the two one-electron basis sets. Certain theoretical treatments (e.g. PM6) were found to be satisfactory for preliminary estimates of the open circuit voltages (V oc), whereas the use of the B3LYP/6-31G(d) approach has been proven to assure highly accurate results. We also examined the structural similarity of 19 fullerene derivatives by employing principle component analysis (PCA). In order to express the structural features of the studied compounds we used molecular descriptors calculated with semi-empirical (PM6 and PM7) and density functional (B3LYP/6-31G(d)) methods separately. In performing PCA, we noticed that semi-empirical methods (i.e. PM6 and PM7) seem satisfactory for molecules, in which one can distinguish the aromatic and the aliphatic parts in the cyclopropane ring of PCBM (phenyl-C61-buteric acid methyl ester) and they significantly overestimate the energy of the highest occupied molecular orbital (E HOMO). The use of the B3LYP functional, however, is recommended for studying methanofullerenes, which closely resemble the structure of PCBM, and for their modifications.

  20. The performance of selected semi-empirical and DFT methods in studying C60 fullerene derivatives

    International Nuclear Information System (INIS)

    Sikorska, Celina; Puzyn, Tomasz

    2015-01-01

    The capability of reproducing the open circuit voltages (V oc ) of 15 representative C 60 fullerene derivatives was tested using the selected quantum mechanical methods (B3LYP, PM6, and PM7) together with the two one-electron basis sets. Certain theoretical treatments (e.g. PM6) were found to be satisfactory for preliminary estimates of the open circuit voltages (V oc ), whereas the use of the B3LYP/6-31G(d) approach has been proven to assure highly accurate results. We also examined the structural similarity of 19 fullerene derivatives by employing principle component analysis (PCA). In order to express the structural features of the studied compounds we used molecular descriptors calculated with semi-empirical (PM6 and PM7) and density functional (B3LYP/6-31G(d)) methods separately. In performing PCA, we noticed that semi-empirical methods (i.e. PM6 and PM7) seem satisfactory for molecules, in which one can distinguish the aromatic and the aliphatic parts in the cyclopropane ring of PCBM (phenyl-C 61 -buteric acid methyl ester) and they significantly overestimate the energy of the highest occupied molecular orbital (E HOMO ). The use of the B3LYP functional, however, is recommended for studying methanofullerenes, which closely resemble the structure of PCBM, and for their modifications. (paper)

  1. Neuronal uptake and intracellular superoxide scavenging of a fullerene (C60)-poly(2-oxazoline)s nanoformulation

    KAUST Repository

    Tong, Jing; Zimmerman, Matthew C.; Li, Shumin; Yi, Xiang; Luxenhofer, Robert; Jordan, Rainer; Kabanov, Alexander V.

    2011-01-01

    and random copolymer to form nano-complexes. These C(60)-polymer complexes were characterized by UV-vis spectroscopy, infrared spectroscopy (IR), dynamic light scattering (DLS), atomic force microscopy (AFM) and transmission electron microscopy (TEM

  2. Generation, Characterization and Applications of Fullerenes

    Science.gov (United States)

    Liu, Shengzhong

    A contact-arc sputtering configuration has been adopted and optimized in order to generate fullerene-containing soot. Several stages of design improvements have made our equipment more effective in terms of yield and production rate. Upon modification of Wudl's Soxhlet separation procedure, we have been able to significantly speed up C_ {60} separation and higher fullerene enrichment. At least ten more separable HPLC peaks after C_ {84} have been observed for the first time. Preliminary laser desorption time of flight mass spectra suggest that our enriched higher fullerene sample possibly contains, C_{86}, C_{88}, C_ {90}, C_{92} , C_{94} and C _{96} in addition to the previously isolated smaller fullerenes C_ {60}, C_{70} , C_{76}, C _{78}(D_2), C_{78}(C_ {rm 2v}) and C_{84 }. Among these, C_{86 }, C_{88}, C_{92} show up for the first time in separable amounts and the controversial species --C_{94} appears present too. HPLC has been successfully used for high fullerene separation, pure C_{76}, C_{84} samples so far having been obtained. Fullerene decomposition (especially of higher fullerenes) in the column has been clearly identified. We defined HPLC peaks indicate that the oxidation process may follow certain "well defined" routes. A yellow epoxide band containing various oxides of C_{60 } has been extracted and characterized using mass spectrometry. Characterizations of pure C _{60} and C_{70 } include HPLC, mass spectrometry, vibrational IR and Raman spectroscopy, STM, TEM etc. Our Raman measurements completed the full assignment of C_{60 } fundamental modes and supplied more structural information on C_{70}. STM imaging supplied clear pictures of both C_ {60} and C_{70} molecular topologies. Especially for C _{70}, both the long and the short axes of the molecule have been clearly resolved. TEM observations involving imaging, diffraction and electron energy loss spectroscopy of crystalline C_{60} and C_{70} were performed. The room temperature lattice

  3. Asymmetric fission and evaporation of C{sub 60}{sup r+} (r = 2-4) fullerene ions in ion-C{sub 60} collisions: II. Dependence on collisional processes?

    Energy Technology Data Exchange (ETDEWEB)

    Rentenier, A; Bordenave-Montesquieu, A; Moretto-Capelle, P; Bordenave-Montesquieu, D [LCAR-IRSAMC, UMR 5589 Universite Paul Sabatier-CNRS, 118 rte de Narbonne, 31062 Toulouse Cedex (France)

    2004-06-28

    In this paper, a quantitative comparison of our experimental data for the asymmetrical fission (AF) and neutral evaporation of the C{sub 60} molecule under proton impact (part I) is made with data published by other authors and often obtained in rather different collisional systems. The comparison with multicharged ions for which more quantitative data are available is focused on. It is demonstrated that size distributions of fragments, averaged fragment sizes, branching ratios between AF and evaporation or between AF channels, are common to all the collisional systems. Differences only appear when the comparison includes the undissociated stable fullerene ion signals.

  4. Activation of store – operated Ca(2+ entry in cisplatin resistant leukemic cells after treatment with photoexcited fullerene C(60 and cisplatin

    Directory of Open Access Journals (Sweden)

    D. V. Franskevych

    2018-04-01

    Full Text Available Ca2+-regulating system in cancer cells is suggested to be remodulated particularly by reduced store-operated Ca2+ entry (SOCE through plasma membrane in order to maintain moderately reduced cytosolic Ca2+ concentration and to avoid apoptosis. The endoplasmic reticulum (ER Ca2+ pool content and the size of SOCE in leukemic wild type (L1210 and resistant to cisplatin (L1210R cells in control, after treatment with either cisplatin (1 µg/ml or photoexcited fulleren C60 (10-5 M alone, or their combination were estimated with the use of Indo-1 AM. The SOCE in resistant to cisplatin L1210R cells was found to be lower than in the wild-type cells. After treatment with cisplatin the decrease of thapsigargin (TG-sensitive ER Ca2+ pool with no significant increase of SOCE was observed in L1210 cells, while no changes were detected in L1210R cells. Photoexcitation of intracellular accumulated fullerene C60 in the visible range of spectrum (410-700 nm was accompanied by increase of SOCE not only in sensitive, but in resistant cells as well. In resistant L1210R cells treated with photoexcited C60 essential effect of cisplatin on Ca2+ homeostasis became obvious: the size of SOCE proved to be higher than after treatment with photoexcited C60 alone. The data obtained allow suggesting­ the influence of photoexcited C60 not only on Ca2+-regulating system, but on those involved in controlling cisplatin entry into drug resistant cancer cells.

  5. Hydrogen molecules inside fullerene C70: quantum dynamics, energetics, maximum occupancy, and comparison with C60.

    Science.gov (United States)

    Sebastianelli, Francesco; Xu, Minzhong; Bacić, Zlatko; Lawler, Ronald; Turro, Nicholas J

    2010-07-21

    energetic destabilization of (p-H(2))(2)@C(60). For these reasons, the T-R ZPE has to be calculated accurately and taken into account for reliable theoretical predictions regarding the stability of the endohedral fullerene complexes with hydrogen molecules and their maximum H(2) content.

  6. Non-covalent functionalisation of C{sub 30} fullerene by pyrrole-n-carboxylic acid (n=2, 3). Density functional theory studies

    Energy Technology Data Exchange (ETDEWEB)

    Harismah, Kun [Univ. Muhammadiyah Surakarta (Indonesia). Dept. of Chemical Engineering; Mirzaei, Mahmoud [Isfahan Univ. of Medical Sciences (Iran, Islamic Republic of). Bioinformatics Research Center; Ghasemi, Nahid [Islamic Azad Univ., Arak (Iran, Islamic Republic of). Dept. of Chemistry; Nejati, Mohammad [Islamic Azad Univ., Tehran (Iran, Islamic Republic of). Dept. of Chemistry

    2018-04-01

    For functionalisation of a representative C{sub 30} fullerene nanostructure by pyrrole-n-carboxylic acid (PnCA; n=2, 3) their stabilities and properties were investigated based on density functional theory calculations. Parallel calculations were also done for C{sub 60} fullerene as evidence for comparing the results. Non-covalent interactions are considered to make the functionalised structures. In contrast with the spherical shape of C{sub 60}, the shape of C{sub 30} fullerene is elliptical; therefore, the functionalisation processes were done for both axial and equatorial elliptical positions (AC{sub 30} and EC{sub 30}). The results indicated that both the positions of C{sub 30} have almost equivalent chances to be functionalised by PnCA; but functionalisation by P2CA is slightly more favourable than P3CA, either for C{sub 60}. The illustrated molecular orbitals' distributions indicated that the direction of charge transfer could be considered from PnCA counterparts to fullerene counterparts. The molecular properties indicated more reactivity for C{sub 30} than for C{sub 60} fullerene. Finally, the atomic scale quadrupole coupling constants indicated different roles for N and O atoms of PnCA in the functionalised models.

  7. Ion-Regulated Allosteric Binding of Fullerenes (C-60 and C-70) by Tetrathiafulvalene-Calix[4]pyrroles

    DEFF Research Database (Denmark)

    Davis, C. M.; Lim, J. M.; Larsen, K. R.

    2014-01-01

    of the C4P in a ball-and-socket binding mode. The interactions between the TTF-C4P receptors and the fullerene guests are highly influenced by both the nature of halide anions and their counter tetraalkylammonium cations. Three halides (F-, Cl-, and Br-) were studied. All three potentiate the binding...

  8. Ionic manipulation of charge-transfer and photodynamics of [60]fullerene confined in pyrrolo-tetrathiafulvalene cage

    DEFF Research Database (Denmark)

    Bähring, Steffen; Larsen, Karina R; Supur, Mustafa

    2017-01-01

    A cage molecule incorporating three electron donating monopyrrolotetrathiafulvalene units was synthesised to host electron accepting [60]fullerenes. Formation of a strong 1 : 1 donor-acceptor (D-A) complex C60⊂1 was confirmed by solid state X-ray analysis as well as (1)H NMR and absorption...... spectroscopic analyses of the arising charge-transfer (CT) band (λ = 735 nm, ε ≈ 840 M(-1) cm(-1)). Inserting Li(+) inside the [60]fullerene increased the binding 28-fold (Ka = 3.7 × 10(6) M(-1)) and a large bathochromic shift of the CT band to the near infrared (NIR) region (λ = 1104 nm, ε ≈ 4800 M(-1) cm(-1...

  9. Self assembly of amphiphilic C60 fullerene derivatives into nanoscale supramolecular structures

    Directory of Open Access Journals (Sweden)

    Casscells S Ward

    2007-08-01

    Full Text Available Abstract Background The amphiphilic fullerene monomer (AF-1 consists of a "buckyball" cage to which a Newkome-like dendrimer unit and five lipophilic C12 chains positioned octahedrally to the dendrimer unit are attached. In this study, we report a novel fullerene-based liposome termed 'buckysome' that is water soluble and forms stable spherical nanometer sized vesicles. Cryogenic electron microscopy (Cryo-EM, transmission electron microscopy (TEM, and dynamic light scattering (DLS studies were used to characterize the different supra-molecular structures readily formed from the fullerene monomers under varying pH, aqueous solvents, and preparative conditions. Results Electron microscopy results indicate the formation of bilayer membranes with a width of ~6.5 nm, consistent with previously reported molecular dynamics simulations. Cryo-EM indicates the formation of large (400 nm diameter multilamellar, liposome-like vesicles and unilamellar vesicles in the size range of 50–150 nm diameter. In addition, complex networks of cylindrical, tube-like aggregates with varying lengths and packing densities were observed. Under controlled experimental conditions, high concentrations of spherical vesicles could be formed. In vitro results suggest that these supra-molecular structures impose little to no toxicity. Cytotoxicity of 10–200 μM buckysomes were assessed in various cell lines. Ongoing studies are aimed at understanding cellular internalization of these nanoparticle aggregates. Conclusion In this current study, we have designed a core platform based on a novel amphiphilic fullerene nanostructure, which readily assembles into supra-molecular structures. This delivery vector might provide promising features such as ease of preparation, long-term stability and controlled release.

  10. Fundamental Issues of Nano-fluid Behavior

    International Nuclear Information System (INIS)

    Williams, Wesley C.

    2006-01-01

    This paper will elucidate some of the behaviors of nano-fluids other than the abnormal conductivity enhancement, which are of importance to the experimental and engineering use of nano-fluids. Nano-fluid is the common name of any sol colloid involving nano-scale (less than 100 nm) sized particles dispersed within a base fluid. It has been shown previously that the dispersion of nano-particulate metallic oxides into water can increase thermal conductivity up to 30-40% over that of the base fluid and anomalously more than the mere weighed average of the colloid. There is a great potential for the use of nano-fluids as a way to enhance fluid/thermal energy transfer systems. Due to the recentness of nano-fluid science, there are still many issues which have not been fully investigated. This paper should act as a primer for the basic understanding of nano-fluid behavior. Particle size and colloid stability are of key importance to the functionality of nano-fluids. The pH and concentration/loading of nano-fluids can alter the size of the nano-particles and also the stability of the fluids. It will be shown through experiment and colloid theory the importance of these parameters. Furthermore, most of the existing literature uses volume percentage as the measure of particle loading, which can often be misleading. There will be discussion of this and other misleading ideas in nano-fluid science. (author)

  11. Stereodivergent-at-metal synthesis of [60]fullerene hybrids

    Energy Technology Data Exchange (ETDEWEB)

    Marco-Martinez, Juan; Vidal, Sara; Fernandez, Israel; Filippone, Salvatore [Departamento de Quimica Organica I, Facultad de Ciencias Quimicas, Universidad Complutense de Madrid (Spain); Martin, Nazario [Departamento de Quimica Organica I, Facultad de Ciencias Quimicas, Universidad Complutense de Madrid (Spain); IMDEA-Nanociencia, C/Faraday, Universidad Autonoma de Madrid (Spain)

    2017-02-13

    Chiral fullerene-metal hybrids with complete control over the four stereogenic centers, including the absolute configuration of the metal atom, have been synthesized for the first time. The stereochemistry of the four chiral centers formed during [60]fullerene functionalization is the result of both the chiral catalysts employed and the diastereoselective addition of the metal complexes used (iridium, rhodium, or ruthenium). DFT calculations underpin the observed configurational stability at the metal center, which does not undergo an epimerization process. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  12. Electron energy-loss spectroscopy on fullerenes and fullerene compounds

    International Nuclear Information System (INIS)

    Armbruster, J.

    1996-03-01

    A few years ago, a new form of pure carbon, the fullerenes, has been discovered, which shows many fascinating properties. Within this work the spatial and electronic structure of some selected fullerene compounds have been investigated by electron-energy-loss spectroscopy in transmission. Phase pure samples of alkali intercalated fullerides A x C 60 (A=Na, K, Cs) have been prepared using vacuum distillation. Measruements of K 3 C 60 show a dispersion of the charge carrier plasmon close to zero. This can be explained by calculations, which take into account both band structure and local-field (inhomogeneity) effects. The importance of the molecular structure can also be seen from the A 4 C 60 compounds, where the non-metallic properties are explained by a splitting of the t 1u and t 1g derived bands that is caused by electron-correlation and Jahn-Teller effects. First measurements of the electronic structure of Na x C 60 (x>6) are presented and reveal a complete transfer from the sodium atoms but an incomplete transfer onto the C 60 molecules. This behaviour can be explained by taking into account additional electronic states that are situated between the sodium atoms in the octahedral sites and are predicted by calculations using local density approximation. The crystal structure of the higher fullerenes C 76 and C 84 is found to be face-centered cubic

  13. Interaction between fullerene halves C{sub n} (n ≤ 40) and single wall carbon nanotube

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Amrish, E-mail: amrish99@gmail.com; Kaur, Sandeep, E-mail: sipusukhn@gmail.com [Department of Physics, Punjabi University, Patiala (India); Mudahar, Isha, E-mail: isha@pbi.ac.in [Department of Basic and Applied Sciences, Punjabi University, Patiala (India)

    2016-05-06

    We have investigated the structural and electronic properties of carbon nanotube with small fullerene halves C{sub n} (n ≤ 40) which are covalently bonded to the side wall of an armchair single wall carbon nanotube (SWCNT) using first principle method based on density functional theory. The fullerene size results in weak bonding between fullerene halves and carbon nanotube (CNT). Further, it was found that the C-C bond distance that attaches the fullerene half and CNT is of the order of 1.60 Å. The calculated binding energies indicate the stability of the complexes formed. The HOMO-LUMO gaps and electron density of state plots points towards the metallicity of the complex formed. Our calculations on charge transfer reveal that very small amount of charge is transferred from CNT to fullerene halves.

  14. The influence of the admixture of the fullerene C60 on the strength properties of aluminum and copper under shock-wave loading

    International Nuclear Information System (INIS)

    Bezruchko, G S; Razorenov, S V; Popov, M Y

    2014-01-01

    Hugoniot elastic limit (HEL) and dynamic (spall) strength measurements of pressed aluminum and copper samples with an admixture of the fullerene C60 with 2-5 wt% under shock-wave loading were carried out. The peak pressure in the shock-wave was equal to 6 GPa. The measurements of the elastic-plastic and strength properties were based on the recording and the subsequent analysis of the sample free surface velocity histories, recorded by Velocity Interferometric System for Any Reflection (VISAR). It was found that the admixture of 5 wt% fullerene in aluminum samples led to an increase of the Hugoniot elastic limit for aluminum samples by a factor of ten. The copper samples with the admixture of 2 wt% fullerene also demonstrated an increase of the Hugoniot elastic limit in comparison with commercial copper. The measured values of the Hugoniot elastic limit were equal to 0.82-1.56 GPa for aluminum samples and 1.35-3.46 GPa for copper samples, depending on their porosity. As expected, the spall strength of the samples with fullerene decreased by about three times in comparison with the undoped samples as a result of the influence of the solid fullerene particles which were concentrators of tension stresses in the material under dynamic fracture.

  15. Static and Dynamic Energetic Disorders in the C 60 , PC 61 BM, C 70 , and PC 71 BM Fullerenes

    KAUST Repository

    Tummala, Naga Rajesh

    2015-09-17

    We use a combination of molecular dynamics simulations and density functional theory calculations to investigate the energetic disorder in fullerene systems. We show that the energetic disorder evaluated from an ensemble average contains contributions of both static origin (time-independent, due to loose packing) and dynamic origin (time-dependent, due to electron-vibration interactions). In order to differentiate between these two contributions, we compare the results obtained from an ensemble average approach with those derived from a time average approach. It is found that in both amorphous C60 and C70 bulk systems, the degrees of static and dynamic disorder are comparable, while in the amorphous PC61BM and PC71BM systems, static disorder is about twice as large as dynamic disorder. © 2015 American Chemical Society.

  16. Raman spectroelectrochemistry of ordered C-60 fullerene layers

    Czech Academy of Sciences Publication Activity Database

    Krause, M.; Deutsch, D.; Dunsch, L.; Janda, Pavel; Kavan, Ladislav

    2005-01-01

    Roč. 13, - (2005), s. 159-166 ISSN 1536-383X R&D Projects: GA AV ČR IAA4040306 Institutional research plan: CEZ:AV0Z40400503 Keywords : fullerenes * thin films * nanostructuring * Raman spectroscopy Subject RIV: CG - Electrochemistry Impact factor: 0.776, year: 2005

  17. Bioapplication and activity of fullerenol C60(OH)24

    African Journals Online (AJOL)

    STORAGESEVER

    2008-12-29

    Dec 29, 2008 ... represent a class of sphere-shaped molecules made entirely of .... 4942 Afr. J. Biotechnol. fullerenes. ... C60 and fullerenols C60(OH)x apparently employ different ... Alzheimer's and Parkinson's diseases, type-C hepatitis.

  18. Extraction and high-performance liquid chromatographic analysis of C60, C70, and [6,6]-phenyl C61-butyric acid methyl ester in synthetic and natural waters.

    Science.gov (United States)

    Bouchard, Dermont; Ma, Xin

    2008-09-05

    Studies have shown that C(60) fullerene can form stable colloidal suspensions in water that result in C(60) aqueous concentrations many orders of magnitude above C(60)'s aqueous solubility; however, quantitative methods for the analysis of C(60) and other fullerenes in environmental media are scarce. Using a 80/20v/v toluene-acetonitrile mobile phase and a 4.6 mm x 150 mm Cosmosil 5micron PYE column, C(60), C(70), and PCBM ([6,6]-phenyl C(61)-butyric acid methyl ester) were fully resolved. Selectivity factors (alpha) for C(60) relative to PCBM and C(70) relative to C(60) were 3.18 and 2.19, respectively. The best analytical wavelengths for the fullerenes were determined to be 330, 333, and 333 nm with log molar absorption coefficients (log epsilon) of 4.63, 4.82, and 4.60 for PCBM, C(60), C(70), respectively. Extraction and quantitation of all three fullerenes in aqueous suspensions over a range of pH (4-10) and ionic strengths were very good. Whole-method quantification limits for ground and surface suspensions were 2.87, 2.48, and 6.54 microg/L for PCBM, C(60), and C(70), respectively.

  19. Investigation of the possibility of functionalization of C20 fullerene by benzene via Diels-Alder reaction

    Science.gov (United States)

    Siadati, Seyyed Amir; Nami, Navabeh

    2016-10-01

    C20 fullerene, this novel species with all its pentagonal faces has displayed some unique operations in making fast pericyclic reactions. As an example, the high dienophile character of the C20 fullerene and the ability of this species in making an ultra-fast Diels-Alder reaction with 1,3-butadiene, has been recently reported. Moreover, new experimental reports claim that the C60 fullerene, one of the fullerene family, could make a Diels-Alder reaction with the central ring of anthracene and make the ring non-aromatic. These reports may encourage researchers to do more studies on the properties of this small carbon cage. To address this question, the present research has discussed all the reaction channels of the Diels-Alder cycloaddition of benzene molecule as a 1,3-diene with the C20 fullerene in order to answer this question: ;Is C20fullerene able to make a Diels-Alder reaction with this molecule?;.

  20. Bio-Nano ECRIS: An electron cyclotron resonance ion source for new materials production

    Energy Technology Data Exchange (ETDEWEB)

    Uchida, T. [Bio-Nano Electronics Research Centre, Toyo University, 2100, Kujirai, Kawagoe, Saitama 350-8585 (Japan); Minezaki, H. [Graduate School of Engineering, Toyo University, 2100, Kujirai, Kawagoe, Saitama 350-8585 (Japan); Tanaka, K.; Asaji, T. [Tateyama Machine Co., Ltd., 30 Shimonoban, Toyama, Toyama 930-1305 (Japan); Muramatsu, M.; Kitagawa, A. [National Institute of Radiological Sciences (NIRS), 4-9-1 Anagawa, Inage-ku, Chiba 263-8555 (Japan); Kato, Y. [Graduate School of Engineering, Osaka University, 2-1 Yamada-oka, Suita, Osaka 565-0871 (Japan); Biri, S. [Institute of Nuclear Research (ATOMKI), H-4026 Debrecen, Bem Ter 18/c (Hungary); Yoshida, Y. [Bio-Nano Electronics Research Centre, Toyo University, 2100, Kujirai, Kawagoe, Saitama 350-8585 (Japan); Graduate School of Engineering, Toyo University, 2100, Kujirai, Kawagoe, Saitama 350-8585 (Japan)

    2010-02-15

    We developed an electron cyclotron resonance ion source (ECRIS) for new materials production on nanoscale. Our main target is the endohedral fullerenes, which have potential in medical care, biotechnology, and nanotechnology. In particular, iron-encapsulated fullerene can be applied as a contrast material for magnetic resonance imaging or microwave heat therapy. Thus, our new ECRIS is named the Bio-Nano ECRIS. In this article, the recent progress of the development of the Bio-Nano ECRIS is reported: (i) iron ion beam production using induction heating oven and (ii) optimization of singly charged C{sub 60} ion beam production.

  1. A Pictorial Visualization of Normal Mode Vibrations of the Fullerene (C[subscript 60]) Molecule in Terms of Vibrations of a Hollow Sphere

    Science.gov (United States)

    Dunn, Janette L.

    2010-01-01

    Understanding the normal mode vibrations of a molecule is important in the analysis of vibrational spectra. However, the complicated 3D motion of large molecules can be difficult to interpret. We show how images of normal modes of the fullerene molecule C[subscript 60] can be made easier to understand by superimposing them on images of the normal…

  2. Fullerenes and fulleranes in circumstellar envelopes

    International Nuclear Information System (INIS)

    Zhang, Yong; Kwok, Sun; Sadjadi, SeyedAbdolreza

    2016-01-01

    Three decades of search have recently led to convincing discoveries of cosmic fullerenes. The presence of C_6_0 and C"+ _6_0 in both circumstellar and interstellar environments suggests that these molecules and their derivatives can be efficiently formed in circumstellar envelopes and survive in harsh conditions. Detailed analysis of the infrared bands from fullerenes and their connections with the local properties can provide valuable information on the physical conditions and chemical processes that occurred in the late stages of stellar evolution. The identification of C"+ _6_0 as the carrier of four diffuse interstellar bands (DIBs) suggests that fullerene- related compounds are abundant in interstellar space and are essential for resolving the DIB mystery. Experiments have revealed a high hydrogenation rate when C_6_0 is exposed to atomic hydrogen, motivating the attempt to search for cosmic fulleranes. In this paper, we present a short review of current knowledge of cosmic fullerenes and fulleranes and briefly discuss the implications on circumstellar chemistry. (paper)

  3. Physical properties of organic fullerene cocrystals

    Science.gov (United States)

    Macovez, Roberto

    2017-12-01

    The basic facts and fundamental properties of binary fullerene cocrystals are reviewed, focusing especially on solvates and salts of Buckminsterfullerene (C60), and hydrates of hydrophilic C60 derivatives. The examined properties include the lattice structure and the presence of orientational disorder and/or rotational dynamics (of both fullerenes and cocrystallizing moieties), thermodynamic properties such as decomposition enthalpies, and charge transport properties. Both thermodynamic properties and molecular orientational disorder shed light on the extent of intermolecular interactions in these binary solid-state systems. Comparison is carried out also with pristine fullerite and with the solid phases of functionalized C60. Interesting experimental findings on binary fullerene cocrystals include the simultaneous occurrence of rotations of both constituent molecular species, crystal morphologies reminiscent of quasi-crystalline behaviour, the observation of proton conduction in hydrate solids of hydrophilic fullerene derivatives, and the production of super-hard carbon materials by application of high pressures on solvated fullerene crystals.

  4. Human serum albumin interactions with C{sub 60} fullerene studied by spectroscopy, small-angle neutron scattering, and molecular dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Li, Song [Vanderbilt University, Department of Chemical and Biomolecular Engineering (United States); Zhao, Xiongce [NIDDK, National Institutes of Health (United States); Mo, Yiming [Institute of Agriculture, University of Tennessee (United States); Cummings, Peter T., E-mail: cummingspt@ornl.gov [Vanderbilt University, Department of Chemical and Biomolecular Engineering (United States); Heller, William T., E-mail: hellerwt@ornl.gov [Oak Ridge National Laboratory, Center for Structural Molecular Biology (United States)

    2013-07-15

    Concern about the toxicity of engineered nanoparticles, such as the prototypical nanomaterial C{sub 60} fullerene, continues to grow. While, evidence continues to mount that C{sub 60} and its derivatives may pose health hazards, the specific molecular interactions of these particles with biological macromolecules require further investigation. In this article, we report combined experimental and theoretical studies on the interaction of one of the most prevalent proteins in the human body, human serum albumin (HSA), with C{sub 60} in an aqueous environment. The C{sub 60}-HSA interaction was probed by circular dichroism (CD) spectroscopy, small-angle neutron scattering (SANS), and atomistic molecular dynamics (MD) simulations to understand C{sub 60}-driven changes in the structure of HSA in solution. The CD spectroscopy demonstrates that the secondary structure of the protein decreases in {alpha}-helical content in response to the presence of C{sub 60} (0.68 nm in diameter). Similarly, C{sub 60} produces subtle changes in the solution conformation of HSA (an 8.0 nm Multiplication-Sign 3.8 nm protein), as evidenced by the SANS data and MD simulations, but the data do not indicate that C{sub 60} changes the oligomerization state of the protein, such as by inducing aggregation. The results demonstrate that the interaction is not highly disruptive to the protein in a manner that would prevent it from performing its physiological function.

  5. Electronic structure and static dipole polarizability of C60-C240

    International Nuclear Information System (INIS)

    Zope, Rajendra R

    2008-01-01

    The electronic structure of C 60 -C 240 and its first-order response to a static electric field is studied by an all-electron density functional theory calculation using large polarized Gaussian basis sets. Our results show that the outer C 240 shell almost completely shields the inner C 60 as inferred from the practically identical values of dipole polarizability of the C 60 -C 240 onion (449 A 3 ) and that of the isolated C 240 fullerene (441 A 3 ). The C 60 -C 240 is thus a near-perfect Faraday cage

  6. Impact of Ultrathin C60 on Perovskite Photovoltaic Devices.

    Science.gov (United States)

    Liu, Dianyi; Wang, Qiong; Traverse, Christopher J; Yang, Chenchen; Young, Margaret; Kuttipillai, Padmanaban S; Lunt, Sophia Y; Hamann, Thomas W; Lunt, Richard R

    2018-01-23

    Halide perovskite solar cells have seen dramatic progress in performance over the past several years. Certified efficiencies of inverted structure (p-i-n) devices have now exceeded 20%. In these p-i-n devices, fullerene compounds are the most popular electron-transfer materials. However, the full function of fullerenes in perovskite solar cells is still under investigation, and the mechanism of photocurrent hysteresis suppression by fullerene remains unclear. In previous reports, thick fullerene layers (>20 nm) were necessary to fully cover the perovskite film surface to make good contact with perovskite film and avoid large leakage currents. In addition, the solution-processed fullerene layer has been broadly thought to infiltrate into the perovskite film to passivate traps on grain boundary surfaces, causing suppressed photocurrent hysteresis. In this work, we demonstrate an efficient perovskite photovoltaic device with only 1 nm C 60 deposited by vapor deposition as the electron-selective material. Utilizing a combination of fluorescence microscopy and impedance spectroscopy, we show that the ultrathin C 60 predominately acts to extract electrons from the perovskite film while concomitantly suppressing the photocurrent hysteresis by reducing space charge accumulation at the interface. This work ultimately helps to clarify the dominant role of fullerenes in perovskite solar cells while simplifying perovskite solar cell design to reduce manufacturing costs.

  7. TEMPO functionalized C60 fullerene deposited on gold surface for catalytic oxidation of selected alcohols

    International Nuclear Information System (INIS)

    Piotrowski, Piotr; Pawłowska, Joanna; Sadło, Jarosław Grzegorz; Bilewicz, Renata; Kaim, Andrzej

    2017-01-01

    C 60 TEMPO 10 catalytic system linked to a microspherical gold support through a covalent S-Au bond was developed. The C 60 TEMPO 10 @Au composite catalyst had a particle size of 0.5–0.8 μm and was covered with the fullerenes derivative of 2.3 nm diameter bearing ten nitroxyl groups; the organic film showed up to 50 nm thickness. The catalytic composite allowed for the oxidation under mild conditions of various primary and secondary alcohols to the corresponding aldehyde and ketone analogues with efficiencies as high as 79–98%, thus giving values typical for homogeneous catalysis, while retaining at the same time all the advantages of heterogeneous catalysis, e.g., easy separation by filtration from the reaction mixture. The catalytic activity of the resulting system was studied by means of high pressure liquid chromatography. A redox mechanism was proposed for the process. In the catalytic cycle of the oxidation process, the TEMPO moiety was continuously regenerated in situ with an applied primary oxidant, for example, O 2 /Fe 3+ system. The new intermediate composite components and the final catalyst were characterized by various spectroscopic methods and thermogravimetry.

  8. Material properties and purity of C60

    International Nuclear Information System (INIS)

    Werner, H.; Bublak, D.; Goebel, U.; Henschke, B.; Bensch, W.; Schloegl, R.

    1992-01-01

    The fullerenes can be described as molecular analogues of activated charcoal with a large inner surface. Accordingly, in the solid state, C 60 adsorbs organic molecules and oxygen from the air. The conditions of the production, purification, and storage therefore dictate the electronic and dynamic properties of the van der Waals crystals. Obtaining fullerene samples with defined and reproducible properties is more difficult than previously thought. (orig.) [de

  9. Rigid rod spaced fullerene as building block for nanoclusters

    Indian Academy of Sciences (India)

    By using phenylacetylene based rigid-rod linkers (PhA), we have successfully synthesized two fullerene derivatives, C60-PhA and C60-PhA-C60. The absorption spectral features of C60, as well as that of the phenylacetylene moiety are retained in the monomeric forms of these fullerene derivatives, ruling out the possibility ...

  10. Superconducting Fullerene Nanowhiskers

    Directory of Open Access Journals (Sweden)

    Yoshihiko Takano

    2012-04-01

    Full Text Available We synthesized superconducting fullerene nanowhiskers (C60NWs by potassium (K intercalation. They showed large superconducting volume fractions, as high as 80%. The superconducting transition temperature at 17 K was independent of the K content (x in the range between 1.6 and 6.0 in K-doped C60 nanowhiskers (KxC60NWs, while the superconducting volume fractions changed with x. The highest shielding fraction of a full shielding volume was observed in the material of K3.3C60NW by heating at 200 °C. On the other hand, that of a K-doped fullerene (K-C60 crystal was less than 1%. We report the superconducting behaviors of our newly synthesized KxC60NWs in comparison to those of KxC60 crystals, which show superconductivity at 19 K in K3C60. The lattice structures are also discussed, based on the x-ray diffraction (XRD analyses.

  11. Preparation and characterization of stable aqueous higher-order fullerenes

    International Nuclear Information System (INIS)

    Aich, Nirupam; Flora, Joseph R V; Saleh, Navid B

    2012-01-01

    Stable aqueous suspensions of nC 60 and individual higher fullerenes, i.e. C 70 , C 76 and C 84 , are prepared by a calorimetric modification of a commonly used liquid–liquid extraction technique. The energy requirement for synthesis of higher fullerenes has been guided by molecular-scale interaction energy calculations. Solubilized fullerenes show crystalline behavior by exhibiting lattice fringes in high resolution transmission electron microscopy images. The fullerene colloidal suspensions thus prepared are stable with a narrow distribution of cluster radii (42.7 ± 0.8 nm, 46.0 ± 14.0 nm, 60 ± 3.2 nm and 56.3 ± 1.1 nm for nC 60 , nC 70 , nC 76 and nC 84 , respectively) as measured by time-resolved dynamic light scattering. The ζ-potential values for all fullerene samples showed negative surface potentials with similar magnitude ( − 38.6 ± 5.8 mV, − 39.1 ± 4.2 mV, − 38.9 ± 5.8 mV and − 41.7 ± 5.1 mV for nC 60 , nC 70 , nC 76 and nC 84 , respectively), which provide electrostatic stability to the colloidal clusters. This energy-based modified solubilization technique to produce stable aqueous fullerenes will likely aid in future studies focusing on better applicability, determination of colloidal properties, and understanding of environmental fate, transport and toxicity of higher-order fullerenes. (paper)

  12. A facile preparation of Pt–Ru nanoparticles supported on polyaniline modified fullerene [60] for methanol oxidation

    Energy Technology Data Exchange (ETDEWEB)

    Bai, Zhengyu, E-mail: baizhengyu2000@163.com; Shi, Min; Niu, Lu; Li, Zhichao; Jiang, Libin; Yang, Lin, E-mail: yanglin1819@163.com [School of Chemistry and Chemical Engineering, Henan Normal University, Key Laboratory of Green Chemical Media and Reactions, Ministry of Education (China)

    2013-11-15

    The use of fullerene [60] (C{sub 60}) as carbon support material for the dispersion of catalysts, which provides new ways to develop the advanced electrocatalyst materials for its distorted structure. In this article, polyaniline (PANI)-modified C{sub 60} (abbreviated as PANI-C{sub 60}) is introduced, and the platinum–ruthenium alloy nanoparticles are successfully supported on PANI-C{sub 60.} According to the transmission electron microscopy measurements, the average particle size of the as-prepared nanoparticles dispersed on PANI-C{sub 60} is 2.4 nm. Electrochemical studies reveal that the Pt-Ru/PANI-C{sub 60} nanocomposites show excellent electrocatalytic activity toward methanol oxidation, showing that the PANI-C{sub 60} may be a better potential candidate to be used as the supports of catalyst for electrochemical oxidation.

  13. Mass transfer in nano-fluids: A review

    International Nuclear Information System (INIS)

    Ashrafmansouri, Seyedeh-Saba; Esfahany, Mohsen Nasr

    2014-01-01

    Growing attention has been recently paid to nano-fluids because of their potential for augmenting transfer processes - i.e., heat and mass transfer. Conflicting results have been reported in the literature on mass transfer in nano-fluids. The aim of this paper is to summarize the literature on mass transfer in nano-fluids stating the conflicts and possible reasons. Literature on mass transfer in nano-fluids has been reviewed in two sections. The first section concentrates on surveying mass diffusivity in nano-fluids while the second section focuses on convective mass transfer in nano-fluids. In each section, published articles, type of nano-fluids used, size and concentration range of nanoparticles, measurement methods, maximum observed enhancement, and suggested mass transport mechanisms are summarized. (authors)

  14. Molecular dynamics simulation of carbon nanostructures: The C60 buckminsterfullerene

    International Nuclear Information System (INIS)

    Laszlo, Istvan; Zsoldos, Ibolya

    2012-01-01

    Molecular dynamics calculations can reveal the physical and chemical properties of various carbon nanostructures or can help to devise the possible formation pathways. In our days the most well-known carbon nanostructures are the fullerenes, the nanotubes, and the graphene. The fullerenes and nanotubes can be thought of as being formed from graphene sheets, i.e., single layers of carbon atoms arranged in a honeycomb lattice. Usually the nature does not follow the mathematical constructions. Although the first time the C 60 and the C 70 were produced by laser irradiated graphite, the fullerene formation theories are based on various fragments of carbon chains and networks of pentagonal and hexagonal rings. In the present article various formation pathways for the buckminsterfullerene C 60 molecule will be presented. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  15. Electrodynamical forbiddance of a strong quadrupole interaction in surface enhanced optical processes. Experimental confirmation of the existence in fullerene C{sub 60}

    Energy Technology Data Exchange (ETDEWEB)

    Polubotko, A. M., E-mail: alex.marina@mail.ioffe.ru [Russian Academy of Sciences, Ioffe Physical Technical Institute (Russian Federation); Chelibanov, V. P., E-mail: Chelibanov@gmail.com [State University of Information Technologies, Mechanics and Optics (Russian Federation)

    2017-02-15

    It is demonstrated that in the SERS and SEIRA spectra of the fullerene C{sub 60}, the lines, which are forbidden in usual Raman and IR spectra and allowed in SERS and SEIRA, are absent. In addition the enhancement SERS coefficient in a single molecule detection regime is ~10{sup 8} instead of the value 10{sup 14}–10{sup 15}, characteristic for this phenomenon. These results are explained by the existence of so-called electrodynamical forbiddance of a strong quadrupole light-molecule interaction, which arises because of belonging of C{sup 60} to the icosahedral symmetry group and due to the electrodynamical law divE = 0.

  16. Transmutation of fullerenes.

    Science.gov (United States)

    Cross, R James; Saunders, Martin

    2005-03-09

    Fullerenes were pyrolyzed by subliming them into a stream of flowing argon gas and then passing them through an oven heated to approximately 1000 degrees C. C(76), C(78), and C(84) all readily lost carbons to form smaller fullerenes. In the case of C(78), some isomerization was seen. Pyrolysis of (3)He@C(76) showed that all or most of the (3)He was lost during the decomposition. C(60) passes through the apparatus with no decomposition and no loss of helium.

  17. Effects of the fullerene (C{sub 60}) potential and position of the atom (A) on spectral characteristics of endohedral atoms A and C{sub 60}

    Energy Technology Data Exchange (ETDEWEB)

    Baltenkov, A S [Arifov Institute of Electronics, 100125 Tashkent (Uzbekistan); Becker, U [Fritz-Haber-Institute der Max-Planck-Gesellschaft, D-14195 Berlin (Germany); Manson, S T [Department of Physics and Astronomy, Georgia State University, Atlanta, GA 30303 (United States); Msezane, A Z, E-mail: arkbalt@mail.r, E-mail: becker@fhi-berlin.mpg.d, E-mail: manson@phy-astr.gsu.ed, E-mail: amsezane@cau.ed [Center for Theoretical Studies of Physical Systems, Clark Atlanta University, Atlanta, GA 30314 (United States)

    2010-06-14

    Within the framework of a model representing the potential of a C{sub 60} cage as a spherical electro-neutral layer U(r) formed by smeared carbon atoms, the effect of the details of the potential on spectral characteristics of atoms localized inside the fullerene shell has been studied. Using examples of encapsulated H and He atoms, it is shown that for potential shell thickness not exceeding 1.3-1.5 au, confinement resonance oscillations in the photoionization cross section weakly depend on the shape of the function U(r). With increasing width of the potential well, the confinement resonances in the energy dependence of the photoionization cross section disappear. In addition, it is demonstrated that displacing the doped atom from the centre of the cavity also diminishes the amplitude of the confinement resonance.

  18. Nanoencapsulation of Fullerenes in Organic Structures with Nonpolar Cavities

    International Nuclear Information System (INIS)

    Murthy, C. N.

    2005-01-01

    The formation of supramolecular structures, assemblies, and arrays held together by weak intermolecular interactions and non-covalent binding mimicking natural processes has been used in applications being anticipated in nanotechnology, biotechnology and the emerging field of nanomedicine. Encapsulation of C 60 fullerene by cyclic molecules like cyclodextrins and calixarenes has potential for a number of applications. Similarly, biomolecules like lysozyme also have been shown to encapsulate C 60 fullerene. This poster article reports the recent trends and the results obtained in the nanoencapsulation of fullerenes by biomolecules containing nonpolar cavities. Lysozyme was chosen as the model biomolecule and it was observed that there is no covalent bond formed between the bimolecule and the C 60 fullerene. This was confirmed from fluorescence energy transfer studies. UV-Vis studies further supported this observation that it is possible to selectively remove the C 60 fullerene from the nonpolar cavity. This behavior has potential in biomedical applications

  19. Simple method for determining fullerene negative ion formation★

    Science.gov (United States)

    Felfli, Zineb; Msezane, Alfred Z.

    2018-04-01

    A robust potential wherein is embedded the crucial core-polarization interaction is used in the Regge-pole methodology to calculate low-energy electron elastic scattering total cross section for the C60 fullerene in the electron impact energy range 0.02 ≤ E ≤ 10.0 eV. The energy position of the characteristic dramatically sharp resonance appearing at the second Ramsauer-Townsend minimum of the total cross section representing stable C60 - fullerene negative ion formation agrees excellently with the measured electron affinity of C60 [Huang et al., J. Chem. Phys. 140, 224315 (2014)]. The benchmarked potential and the Regge-pole methodology are then used to calculate electron elastic scattering total cross sections for selected fullerenes, from C54 through C240. The total cross sections are found to be characterized generally by Ramsauer-Townsend minima, shape resonances and dramatically sharp resonances representing long-lived states of fullerene negative ion formation. For the total cross sections of C70, C76, C78, and C84 the agreement between the energy positions of the very sharp resonances and the measured electron affinities is outstanding. Additionally, we compare our extracted energy positions of the resultant fullerene anions from our calculated total cross sections of the C86, C90 and C92 fullerenes with the estimated electron affinities ≥3.0 eV by the experiment [Boltalina et al., Rapid Commun. Mass Spectrom. 7, 1009 (1993)]. Resonance energy positions of other fullerenes, including C180 and C240 are also obtained. Most of the total cross sections presented in this paper are the first and only; our novel approach is general and should be applicable to other fullerenes as well and complex heavy atoms, such as the lanthanide atoms. We conclude with a remark on the catalytic properties of the fullerenes through their negative ions.

  20. Disintegration of C60 by Xe ion irradiation

    International Nuclear Information System (INIS)

    Kalish, R.; Samoiloff, A.; Hoffman, A.; Uzan-Saguy, C.

    1993-01-01

    The Changes in resistivity of fullerene (C 60 ) films subject to 320 keV Xe ion irradiation are investigated as a function of ion dose. From a comparison of this dependence with similar data on other Xe irradiated C containing insulating materials and with data on C implanted fused quartz, it is concluded that upon ion impact C 60 clusters completely disintegrate. This disintegration releases about 60 C atoms which disperse amongst the remaining intact C 60 spheres giving rise to hopping conductivity between isolated C atoms. 16 refs., 3 figs

  1. Polyethene with pendant fullerene moieties

    NARCIS (Netherlands)

    Zhang, XC; Sieval, AB; Hummelen, JC; Hessen, B; Zhang, Xiaochun

    2005-01-01

    Polyethene with fullerene moieties pendant on short-chain branches was prepared by the catalytic copolymerisation of ethene and a fullerene-containing vinylic comonomer, yielding polyethene copolymers containing up to 25 wt% of C-60.

  2. Decoration of carbon nano surfaces with hydrogen and hydrogen rich molecules

    International Nuclear Information System (INIS)

    Zöttl, S.

    2013-01-01

    The use of helium nano droplets as a matrix to investigate different atomic and molecular samples is a well established experimental technique. The unique properties of helium allow for different analytical methods and at the same time provide a stable ambient temperature. Cluster growth inside helium nano droplets can be accomplished by repeatedly doping the droplets with sample particles in a controlled environment. The experimental work represented in this thesis was performed using helium nano droplets to create clusters of fullerenes like C 60 and C 70 . The adsorption properties of these fullerene clusters regarding hydrogen and hydrogen rich molecules have been subject to investigation. The observed results suggest that curved carbon nano surfaces offer higher storage densities than planar graphite surfaces. The use of C 60 as a model carbon nano structure provides a well understood molecule for testing and evaluating computational methods to calculate surface properties of various carbon nano materials. The cost effective storage of hydrogen for mobile applications plays a key role in the development of alternatives to fossil fuels. For that reason, the application of carbon nano materials to store hydrogen by adsorption has attracted much scientific attention lately. The insights gained in the presented thesis contribute to the collective efforts and deliver more refined tools to estimate the adsorption properties of future carbon nano materials. In addition to the aforementioned, a time-of-flight mass spectrometer for educational purpose has been designed and constructed in the framework of my PhD thesis. The instrument is successfully used in various lab courses and information on the setup can be found in the Appendix of this work. (author) [de

  3. Properties of forced convection experimental with silicon carbide based nano-fluids

    Science.gov (United States)

    Soanker, Abhinay

    With the advent of nanotechnology, many fields of Engineering and Science took a leap to the next level of advancements. The broad scope of nanotechnology initiated many studies of heat transfer and thermal engineering. Nano-fluids are one such technology and can be thought of as engineered colloidal fluids with nano-sized colloidal particles. There are different types of nano-fluids based on the colloidal particle and base fluids. Nano-fluids can primarily be categorized into metallic, ceramics, oxide, magnetic and carbon based. The present work is a part of investigation of the thermal and rheological properties of ceramic based nano-fluids. alpha-Silicon Carbide based nano-fluid with Ethylene Glycol and water mixture 50-50% volume concentration was used as the base fluid here. This work is divided into three parts; Theoretical modelling of effective thermal conductivity (ETC) of colloidal fluids, study of Thermal and Rheological properties of alpha-SiC nano-fluids, and determining the Heat Transfer properties of alpha-SiC nano-fluids. In the first part of this work, a theoretical model for effective thermal conductivity (ETC) of static based colloidal fluids was formulated based on the particle size, shape (spherical), thermal conductivity of base fluid and that of the colloidal particle, along with the particle distribution pattern in the fluid. A MATLAB program is generated to calculate the details of this model. The model is specifically derived for least and maximum ETC enhancement possible and thereby the lower and upper bounds was determined. In addition, ETC is also calculated for uniform colloidal distribution pattern. Effect of volume concentration on ETC was studied. No effect of particle size was observed for particle sizes below a certain value. Results of this model were compared with Wiener bounds and Hashin- Shtrikman bounds. The second part of this work is a study of thermal and rheological properties of alpha-Silicon Carbide based nano-fluids

  4. Functionalization of multilayer fullerenes (carbon nano-onions) using diazonium compounds and "click" chemistry.

    Science.gov (United States)

    Flavin, Kevin; Chaur, Manuel N; Echegoyen, Luis; Giordani, Silvia

    2010-02-19

    A novel versatile approach for the functionalization of multilayer fullerenes (carbon nano-onions) has been developed, which involves the facile introduction of a variety of simple functionalities onto their surface by treatment with in situ generated diazonium compounds. This approach is complemented by use of "click" chemistry which was used for the covalent introduction of more complex porphyrin molecules.

  5. Structural transformation of biochar black carbon by C60 superstructure: Environmental implications

    Science.gov (United States)

    Aqueous fullerene C60 nanoparticles (nC60) are frequently considered within the environmental engineering community as the aggregate of 60-carbon molecules. This study employed transmission electron microscopy (TEM) and x-ray diffraction (XRD) to demonstrate that nC60 formed via prolonged stirring ...

  6. STM topographical images of C60

    International Nuclear Information System (INIS)

    Wang, Z.; Zhang, P.; Moskovits, M.

    1991-01-01

    In this paper STM topographical images of C 60 are reported. The images are consistent with a molecule approximately 9 Angstrom in diameter possessing the now-famous soccer ball structure. With the molecule deposited on gold, its atomic structure is not resolved. On graphite the structure of the within the borders of the C 60 molecule is dominated by that of the graphite forming a moire-like pattern. Some evidence of atomic structure is seen in multilayers of C 60 where some five- and six-membered rings are visible. These may, however, be features of fragments of the fullerene rather than whole molecules

  7. Excimer-laser-induced permanent electrical conductivity in solid C60 films

    International Nuclear Information System (INIS)

    Ning, D.; Lou, Q.H.; Dong, J.X.; Wei, Y.R.

    1996-01-01

    After being irradiated in air by a XeCl (308 nm) excimer laser, the electrical conductivity of solid thin-film C 60 has been improved by more than six orders of magnitudes. The products resulting from laser irradiation of C 60 films have been investigated by Raman scattering and the onset of conductivity can be attributed to laser-induced oxygenation and disintegration of the fullerene. Irradiated by ∼40 ns laser pulses with different fluence, products with different microstructure were observed. At lower fluence, the Raman features of microcrystalline graphite and fullerene polymer were observed. At a fluence just below the ablation threshold (36 mJ/cm 2 ), the fullerene molecules in the film were disintegrated completely and transformed to amorphous graphite. (orig.). With 5 figs

  8. C59N+ and C69N+: isoelectronic heteroanalogues of C60 and C70

    International Nuclear Information System (INIS)

    Lamparth, I.; Nuber, B.; Schick, G.; Skiebe, A.; Groesser, T.; Hirsch, A.

    1995-01-01

    Fragmentation reactions in the mass spectrometer were used to generate the first characterized nitrogen heterofullerene ions C 59 N + and C 69 N + from regioselectively synthesized oligoiminofullerenes. During this process one carbon atom in the fullerene core is removed and replaced with a nitrogen atom. C 59 N + has almost the same structure as the isoelectronic C 60 . (orig.)

  9. Aggregation behavior of fullerenes in aqueous solutions: a capillary electrophoresis and asymmetric flow field-flow fractionation study

    NARCIS (Netherlands)

    Astefanei, A.; Núñez, O.; Galceran, M.T.; Kok, W.Th.; Schoenmakers, P.J.

    2015-01-01

    In this work, the electrophoretic behavior of hydrophobic fullerenes [buckminsterfullerene (C-60), C-70, and N-methyl-fulleropyrrolidine (C-60-pyrr)] and water-soluble fullerenes [fullerol (C-60(OH)(24)); polyhydroxy small gap fullerene, hydrated (C-120(OH)(30)); C-60 pyrrolidine tris acid

  10. Adverse effects of fullerenes (nC{sub 60}) spiked to sediments on Lumbriculus variegatus (Oligochaeta)

    Energy Technology Data Exchange (ETDEWEB)

    Pakarinen, K., E-mail: kukka.tervonen@uef.fi [Department of Biology, University of Eastern Finland, 80101 Joensuu (Finland); Petersen, E.J. [Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD (United States); Leppaenen, M.T.; Akkanen, J.; Kukkonen, J.V.K. [Department of Biology, University of Eastern Finland, 80101 Joensuu (Finland)

    2011-12-15

    Effects of fullerene-spiked sediment on a benthic organism, Lumbriculus variegatus (Oligochaeta), were investigated. Survival, growth, reproduction, and feeding rates were measured to assess possible adverse effects of fullerene agglomerates produced by water stirring and then spiked to a natural sediment. L. variegatus were exposed to 10 and 50 mg fullerenes/kg sediment dry mass for 28 d. These concentrations did not impact worm survival or reproduction compared to the control. Feeding activities were slightly decreased for both concentrations indicating fullerenes' disruptive effect on feeding. Depuration efficiency decreased in the high concentration only. Electron and light microscopy and extraction of the worm fecal pellets revealed fullerene agglomerates in the gut tract but not absorption into gut epithelial cells. Micrographs also indicated that 16% of the epidermal cuticle fibers of the worms were not present in the 50 mg/kg exposures, which may make worms susceptible to other contaminants. - Highlights: > Effects of fullerene-spiked sediment on black worms were investigated. > Survival, growth, reproduction, and feeding rates were measured. > Exposure did not impact worm survival or reproduction. > Feeding rates and depuration efficiency were decreased. > Worms transferred fullerenes from the sediment to the sediment surface. - Exposure to fullerene-spiked sediment decreased black worms' feeding and depuration efficiency, but fullerenes did not appear to be absorbed into the microvilli.

  11. Tunneling anisotropic magnetoresistance in C60-based organic spintronic systems

    NARCIS (Netherlands)

    Wang, Kai; Sanderink, Johannes G.M.; Bolhuis, Thijs; van der Wiel, Wilfred Gerard; de Jong, Machiel Pieter

    2014-01-01

    C 60 fullerenes are interesting molecular semiconductors for spintronics since they exhibit weak spin-orbit and hyperfine interactions, which is a prerequisite for long spin lifetimes. We report spin-polarized transport in spin-valve-like structures containing ultrathin (<10 nm) C 60 layers,

  12. Specific features of fullerene-bearing thin film growth using ion beam vacuum sputtering of fullerene mixtures with B, Fe, Se, Gd and Na

    International Nuclear Information System (INIS)

    Semenov, A.P.; Semenova, I.A.; Bulina, N.V.; Lopatin, V.A.; Karmanov, N.S.; Churilov, G.N.

    2005-01-01

    A new approach to the growth of films containing fullerenes and doping elements is described. It is suggested that a cluster mechanism of the target sputtering by accelerated ions makes possible the deposition of fullerenes on a substrate with a certain probability for dopant atoms being introduced into the cavities of fullerene molecules and a higher probability of the doping element introduction between fullerene molecules. The proposed method has been experimentally implemented by using an Ar ion beam to sputter C 60 /C 70 fullerene mixtures, synthesized in a plasmachemical reactor at a pressure of 10 5 Pa and containing a doping element, i.e. Fe, Na, B, Gd or Se. Micron-thick films containing C 60 and C 70 fullerenes and the corresponding dopant element, i.e. Fe, Na, B, Gd or Se, were grown from dopant-containing fullerene mixtures by ion beam sputtering in a vacuum of ∼10 -2 Pa [ru

  13. Calculations of the thermal expansion, cohesive energy and thermodynamic stability of a Van der Waals crystal - fullerene C60

    International Nuclear Information System (INIS)

    Zubov, V.I.; Tretiakov, N.P.; Teixeira Rabelo, J.N.; Sanchez Ortiz, J.F.

    1994-01-01

    The temperature dependence of the intermolecular distance and the cohesive energy in the high-temperature modification of C 60 solid fullerene was studied on basis of the correlative method of unsymmetrized self-consistent field. The central intermolecular potential of Girifalco and its approximation by Yakub were used. We conclude about the decisive role of anharmonic effects at high temperatures. The discrepancy between the calculated and experimental values of intermolecular distance does not exceed 0.8% on the whole temperature interval. The temperature of loss of thermodynamic stability was obtained (∼1915 K) and a possible melting temperature was estimated (∼1400 K). ((orig.))

  14. Preliminary assessment of water-based nano-fluids for use as coolants in PWRs

    International Nuclear Information System (INIS)

    Jacopo Buongiorno

    2005-01-01

    Full text of publication follows: The impact of using water-based fluids with small additions (<2% vol.) of nano-sized (10-100 nm) particle populations as coolants for current and advanced PWRs is evaluated. Such 'engineered' fluids (known as nano-fluids) are attractive because the presence of the nano-particles enhances energy transport considerably. As a result, nano-fluids are known to have (i) higher thermal conductivity than water (up to 20% depending on nano-particle material, size and volumetric fraction), (ii) higher heat transfer coefficients (up to 40%), (iii) higher CHF (up to 300% in pool boiling), and (iv) comparable pressure drop. Furthermore, nano-fluids appear to be very stable suspensions with little or no sedimentation, because of the small size of the dispersed particles and their typically low volumetric fractions. The ultimate objective of this work is to assess whether existing PWRs could be retro-fitted with a water-based nano-fluid coolant, to increase safety margins, reduce stored energy, and/or allow for power up-rates. Also, advanced PWRs could be designed with nano-fluids. The linear heat generation rate in PWRs is limited by a) fuel centerline melting, b) cladding overheating (CHF), and c) stored energy release following a large-break LOCA. Mechanisms b) and c) are usually the most limiting. For given geometry and linear power, it is obvious that the core with the nano-fluid coolant will have higher margins to CHF and LOCA limits. Conversely, for given margins, a higher linear power can be accommodated by the nano-fluid-cooled core. Standard thermal-hydraulic models for the PWR hot fuel pin (including a RELAP model for the LOCA) have been used to quantify the benefit of using nano-fluid coolants on the performance of a PWR. (author)

  15. Effect of linear alcohol molecular size on the self-assembly of fullerene whiskers

    International Nuclear Information System (INIS)

    Amer, Maher S.; Todd, T. Kyle; Busbee, John D.

    2011-01-01

    Highlights: → The longer the alcohol molecule, the shorter the length of the assembled whisker. → Interaction between alcohol and fullerene solvent is the key factor. → The stronger the alcohol/solvent interaction, the longer the whisker. - Abstract: The recent development of self-assembled fullerene whiskers and wires has created an enormous potential and resolved a serious challenge for utilizing such unique class of carbon material in advanced nano-scale, molecular-based electronic, optical, and thermal devices. In this paper we investigate, the self-assembly of C 60 molecules into one-dimensional whiskers using a series of linear alcohols H(CH 2 ) n OH, with n changing from 1 (methanol) to 3 (isopropyl alcohol), to elucidate the effect of alcohol molecular size on the size distribution of the self-assemble fullerene whiskers. Our results show that the length of the produced fullerene whiskers is affected by the molecular size of the alcohol used in the process. The crucial role played by solvent/alcohol interaction in the assembly process is discussed. In addition, Raman spectroscopy measurements support the notion that the self-assembled whiskers are primarily held by depletion forces and no evidence of fullerene polymerization was observed.

  16. Fascinating serendipity some adventures in fullerene chemistry

    International Nuclear Information System (INIS)

    Braun, T.; Rauch, H.

    2001-01-01

    The lecture is divided to four chapters. Chapter one gives a short overview on the notion of serendipity and the serendipitous discovery of the fullerenes, the third allotropic form of carbon and will try to highlight why this discovery can be considered a revolution in chemistry. The second and third chapters present some results of the author's research group. Neutron irradiation of C 60 in a nuclear reactor has also made possible the serendipitous discovery of a new procedure for synthesis of endohedral C 60 compounds exemplified by the synthesis of many endohedral radio-fullerenes of * X at C 60 type. The fourth chapter of the lecture deals with 'Capture-captive chemistry' as a new typology for molecular containers including fullerenes. (author)

  17. Optical and photoelectrical studies of gold nanoparticle-decorated C{sub 60} films

    Energy Technology Data Exchange (ETDEWEB)

    Dmitruk, N.L., E-mail: dmitruk@isp.kiev.u [Institute for Physics of Semiconductors, National Academy of Sciences of Ukraine, 45 Nauki Prospect, Kyiv 03028 (Ukraine); Borkovskaya, O.Yu.; Mamykin, S.V.; Naumenko, D.O. [Institute for Physics of Semiconductors, National Academy of Sciences of Ukraine, 45 Nauki Prospect, Kyiv 03028 (Ukraine); Meza-Laguna, V. [Instituto de Ciencias Nucleares, Universidad Nacional Autonoma de Mexico (UNAM), Circuito Exterior, Ciudad Universitaria, A. P. 70-186, C. P. 04510 Mexico D.F. (Mexico); Basiuk Golovataya-Dzhymbeeva, E.V. [Centro de Ciencias Aplicadas y Desarrollo Tecnologico, Universidad Nacional Autonoma de Mexico (UNAM), Circuito exterior S/N Ciudad Universitaria, A. P. 70-186, C. P. 04510 Mexico D.F. (Mexico); Lee, I. Puente [Facultad de Quimica, UNAM, Circuito de la Investigacion Cientifica, Ciudad Universitaria, 04510 Mexico D.F. (Mexico)

    2010-01-01

    Optical and photoelectrical studies were performed on octane-1,8-dithiol cross-linked fullerene films, with supported gold nanoparticles (C{sub 60}-DT-Au). According to high-resolution transmission electron microscopy observations, the average size of obtained gold nanoparticles was about 5 nm, and the shape was spherical. The comparative investigation of optical properties of pristine and cross-linked with octane-1,8-dithiol C{sub 60} films, decorated with gold nanoparticles, found the difference in the extinction coefficient spectra, which was observed also in the photocurrent spectra of barrier heterostructure Au/C{sub 60}/Si. The analysis of dark current-voltage characteristics for Au/C{sub 60}/Si heterostructures showed that the model for them includes the barrier at the C{sub 60}/Si interface and internal barriers in the C{sub 60} layer, caused by the trapping centers. The hopping mechanism of the current transport in the C{sub 60} layer was supplemented with the Poole-Frenkel emission process on these centers, with the barrier height greater for the fullerene C{sub 60} film cross-linked with octane-1,8-dithiol.

  18. Changes in Agglomeration of Fullerenes During Ingestion and Excretion in Thamnocephalus Platyurus

    Science.gov (United States)

    The crustacean Thamnocephalus platyurus was exposed to aqueous suspensions of fullerenes C60 and C70. Aqueous fullerene suspensions were formed by stirring C60 and C70 as received from a commercial vendor in deionized water (termed aqu/C60 and aqu/C70) for approximately 100 d. Th...

  19. Probabilistic environmental risk assessment of five nanomaterials (nano-TiO2, nano-Ag, nano-ZnO, CNT, and fullerenes).

    Science.gov (United States)

    Coll, Claudia; Notter, Dominic; Gottschalk, Fadri; Sun, Tianyin; Som, Claudia; Nowack, Bernd

    2016-01-01

    The environmental risks of five engineered nanomaterials (nano-TiO2, nano-Ag, nano-ZnO, CNT, and fullerenes) were quantified in water, soils, and sediments using probabilistic Species Sensitivity Distributions (pSSDs) and probabilistic predicted environmental concentrations (PECs). For water and soil, enough ecotoxicological endpoints were found for a full risk characterization (between 17 and 73 data points per nanomaterial for water and between 4 and 20 for soil) whereas for sediments, the data availability was not sufficient. Predicted No Effect Concentrations (PNECs) were obtained from the pSSD and used to calculate risk characterization ratios (PEC/PNEC). For most materials and environmental compartments, exposure and effect concentrations were separated by several orders of magnitude. Nano-ZnO in freshwaters and nano-TiO2 in soils were the combinations where the risk characterization ratio was closest to one, meaning that these are compartment/ENM combinations to be studied in more depth with the highest priority. The probabilistic risk quantification allows us to consider the large variability of observed effects in different ecotoxicological studies and the uncertainty in modeled exposure concentrations. The risk characterization results presented in this work allows for a more focused investigation of environmental risks of nanomaterials by consideration of material/compartment combinations where the highest probability for effects with predicted environmental concentrations is likely.

  20. Synthetic Strategies towards Fullerene-Rich Dendrimer Assemblies

    Directory of Open Access Journals (Sweden)

    Jean-François Nierengarten

    2012-02-01

    Full Text Available The sphere-shaped fullerene has attracted considerable interest not least due to the peculiar electronic properties of this carbon allotrope and the fascinating materials emanating from fullerene-derived structures. The rapid development and tremendous advances in organic chemistry allow nowadays the modification of C60 to a great extent by pure chemical means. It is therefore not surprising that the fullerene moiety has also been part of dendrimers. At the initial stage, fullerenes have been examined at the center of the dendritic structure mainly aimed at possible shielding effects as exerted by the dendritic environment and light-harvesting effects due to multiple chromophores located at the periphery of the dendrimer. In recent years, also many research efforts have been devoted towards fullerene-rich nanohybrids containing multiple C60 units in the branches and/or as surface functional groups. In this review, synthetic efforts towards the construction of dendritic fullerene-rich nanostructures have been compiled and will be summarized herein.

  1. TEMPO functionalized C{sub 60} fullerene deposited on gold surface for catalytic oxidation of selected alcohols

    Energy Technology Data Exchange (ETDEWEB)

    Piotrowski, Piotr; Pawłowska, Joanna [University of Warsaw, Department of Chemistry (Poland); Sadło, Jarosław Grzegorz [Institute of Nuclear Chemistry and Technology (Poland); Bilewicz, Renata; Kaim, Andrzej, E-mail: akaim@chem.uw.edu.pl [University of Warsaw, Department of Chemistry (Poland)

    2017-05-15

    C{sub 60}TEMPO{sub 10} catalytic system linked to a microspherical gold support through a covalent S-Au bond was developed. The C{sub 60}TEMPO{sub 10}@Au composite catalyst had a particle size of 0.5–0.8 μm and was covered with the fullerenes derivative of 2.3 nm diameter bearing ten nitroxyl groups; the organic film showed up to 50 nm thickness. The catalytic composite allowed for the oxidation under mild conditions of various primary and secondary alcohols to the corresponding aldehyde and ketone analogues with efficiencies as high as 79–98%, thus giving values typical for homogeneous catalysis, while retaining at the same time all the advantages of heterogeneous catalysis, e.g., easy separation by filtration from the reaction mixture. The catalytic activity of the resulting system was studied by means of high pressure liquid chromatography. A redox mechanism was proposed for the process. In the catalytic cycle of the oxidation process, the TEMPO moiety was continuously regenerated in situ with an applied primary oxidant, for example, O{sub 2}/Fe{sup 3+} system. The new intermediate composite components and the final catalyst were characterized by various spectroscopic methods and thermogravimetry.

  2. Adsorption of amino acids by fullerenes and fullerene nanowhiskers

    Science.gov (United States)

    Hashizume, Hideo; Hirata, Chika; Fujii, Kazuko; Miyazawa, Kun'ichi

    2015-12-01

    We have investigated the adsorption of some amino acids and an oligopeptide by fullerene (C60) and fullerene nanowhiskers (FNWs). C60 and FNWs hardly adsorbed amino acids. Most of the amino acids used have a hydrophobic side chain. Ala and Val, with an alkyl chain, were not adsorbed by the C60 or FNWs. Trp, Phe and Pro, with a cyclic structure, were not adsorbed by them either. The aromatic group of C60 did not interact with the side chain. The carboxyl or amino group, with the frame structure of an amino acid, has a positive or negative charge in solution. It is likely that the C60 and FNWs would not prefer the charged carboxyl or amino group. Tri-Ala was adsorbed slightly by the C60 and FNWs. The carboxyl or amino group is not close to the center of the methyl group of Tri-Ala. One of the methyl groups in Tri-Ala would interact with the aromatic structure of the C60 and FNWs. We compared our results with the theoretical interaction of 20 bio-amino acids with C60. The theoretical simulations showed the bonding distance between C60 and an amino acid and the dissociation energy. The dissociation energy was shown to increase in the order, Val changed a little by C60. In our study Try and Tyr were hardly adsorbed by C60 and FNWs. These amino acids did not show a different adsorption behavior compared with other amino acids. The adsorptive behavior of mono-amino acids might be different from that of polypeptides.

  3. Changes in Agglomeration of Fullerenes During Ingestion and Excretion in Thamnocephalus Platuyrus

    Science.gov (United States)

    The crustacean Thamnocephalus platyurus was exposed to aqueous suspensions of fullerenes C60 and C70. Aqueous fullerene suspensions were formed by stirring C60 and C70 as received from a commercial vendor in deionized water (term...

  4. Photoinduced electron transfer to fullerene C70 (An in situ EPR study)

    International Nuclear Information System (INIS)

    Brezova, V.; Dvoranova, D.; Kostova, B.; Stasko, A.

    1999-01-01

    The photoexcitation of fullerene C 70 by monochromatic light (λ = 546 nm) in the presence of electron donating substrate 3,3',5,5'-tetramethyl-benzidine (TMB) resulted in the charge-transfer, quenching the fullerene triplet state and forming corresponding C 70 anion-radicals. Analogously to the photo-reduction of C 60 , two EPR signal were observed upon in situ irradiation in the cavity of EPR spectrometer. EPR singlet A characterized by g-value, g A = 2.0009 and peak-to-peak line-width, pp A = 0.013 mT was assigned to the C 70 mono-anion. Signal B (g B = 2.0011; pp B = 0.011 mT) was tentatively attributed to the C 70 di-anion or to the associated forms of mono-anions. The stabilization of photo-generated anion-radicals significantly depends on solvent polarity. (authors)

  5. Preparation of fullerene/glass composites

    Science.gov (United States)

    Mattes, Benjamin R.; McBranch, Duncan W.; Robinson, Jeanne M.; Koskelo, Aaron C.; Love, Steven P.

    1995-01-01

    Synthesis of fullerene/glass composites. A direct method for preparing solid solutions of C.sub.60 in silicon dioxide (SiO.sub.2) glass matrices by means of sol-gel chemistry is described. In order to produce highly concentrated fullerene-sol-gel-composites it is necessary to increase the solubility of these "guests" in a delivery solvent which is compatible with the starter sol (receiving solvent). Sonication results in aggregate disruption by treatment with high frequency sound waves, thereby accelerating the rate of hydrolysis of the alkoxide precursor, and the solution process for the C.sub.60. Depending upon the preparative procedure, C.sub.60 dispersed within the glass matrix as microcrystalline domains, or dispersed as true molecular solutions of C.sub.60 in a solid glass matrix, is generated by the present method.

  6. Adsorption of amino acids by fullerenes and fullerene nanowhiskers

    International Nuclear Information System (INIS)

    Hashizume, Hideo; Hirata, Chika; Fujii, Kazuko; Miyazawa, Kun’ichi

    2015-01-01

    We have investigated the adsorption of some amino acids and an oligopeptide by fullerene (C 60 ) and fullerene nanowhiskers (FNWs). C 60 and FNWs hardly adsorbed amino acids. Most of the amino acids used have a hydrophobic side chain. Ala and Val, with an alkyl chain, were not adsorbed by the C 60 or FNWs. Trp, Phe and Pro, with a cyclic structure, were not adsorbed by them either. The aromatic group of C 60 did not interact with the side chain. The carboxyl or amino group, with the frame structure of an amino acid, has a positive or negative charge in solution. It is likely that the C 60 and FNWs would not prefer the charged carboxyl or amino group. Tri-Ala was adsorbed slightly by the C 60 and FNWs. The carboxyl or amino group is not close to the center of the methyl group of Tri-Ala. One of the methyl groups in Tri-Ala would interact with the aromatic structure of the C 60 and FNWs. We compared our results with the theoretical interaction of 20 bio-amino acids with C 60 . The theoretical simulations showed the bonding distance between C 60 and an amino acid and the dissociation energy. The dissociation energy was shown to increase in the order, Val < Phe < Pro < Asp < Ala < Trp < Tyr < Arg < Leu. However, the simulation was not consistent with our experimental results. The adsorption of albumin (a protein) by C 60 showed the effect on the side chains of Try and Trp. The structure of albumin was changed a little by C 60 . In our study Try and Tyr were hardly adsorbed by C 60 and FNWs. These amino acids did not show a different adsorption behavior compared with other amino acids. The adsorptive behavior of mono-amino acids might be different from that of polypeptides. (paper)

  7. C60 as a Faraday cage

    Science.gov (United States)

    Delaney, P.; Greer, J. C.

    2004-01-01

    Endohedral fullerenes have been proposed for a number of technological uses, for example, as a nanoscale switch, memory bit and as qubits for quantum computation. For these technology applications, it is important to know the ease with which the endohedral atom can be manipulated using an applied electric field. We find that the Buckminsterfullerene (C60) acts effectively as a small Faraday cage, with only 25% of the field penetrating the interior of the molecule. Thus influencing the atom is difficult, but as a qubit the endohedral atom should be well shielded from environmental electrical noise. We also predict how the field penetration should increase with the fullerene radius.

  8. Simulating fullerene ball bearings of ultra-low friction

    International Nuclear Information System (INIS)

    Li Xiaoyan; Yang Wei

    2007-01-01

    We report the direct molecular dynamics simulations for molecular ball bearings composed of fullerene molecules (C 60 and C 20 ) and multi-walled carbon nanotubes. The comparison of friction levels indicates that fullerene ball bearings have extremely low friction (with minimal frictional forces of 5.283 x 10 -7 and 6.768 x 10 -7 nN/atom for C 60 and C 20 bearings) and energy dissipation (lowest dissipation per cycle of 0.013 and 0.016 meV/atom for C 60 and C 20 bearings). A single fullerene inside the ball bearings exhibits various motion statuses of mixed translation and rotation. The influences of the shaft's distortion on the long-ranged potential energy and normal force are discussed. The phonic dissipation mechanism leads to a non-monotonic function between the friction and the load rate for the molecular bearings

  9. Polymer solar cells based on poly(3-hexylthiophene) and fullerene: Pyrene acceptor systems

    Energy Technology Data Exchange (ETDEWEB)

    Cominetti, Alessandra; Pellegrino, Andrea; Longo, Luca [Research Center for Renewable Energies and Environment, Istituto Donegani, Eni S.p.A, Via Fauser 4, IT-28100 Novara (Italy); Po, Riccardo, E-mail: riccardo.po@eni.com [Research Center for Renewable Energies and Environment, Istituto Donegani, Eni S.p.A, Via Fauser 4, IT-28100 Novara (Italy); Tacca, Alessandra; Carbonera, Chiara; Salvalaggio, Mario [Research Center for Renewable Energies and Environment, Istituto Donegani, Eni S.p.A, Via Fauser 4, IT-28100 Novara (Italy); Baldrighi, Michele; Meille, Stefano Valdo [Dipartimento di Chimica, Materiali e Ingegneria Chimica “G. Natta”, Politecnico di Milano, via Mancinelli 7, IT-20131 Milano (Italy)

    2015-06-01

    The replacement of widely used fullerene derivatives, e.g. [6,6]-phenyl-C61-butyric acid methyl ester (PCBM), with unfunctionalized C60 and C70 is an effective approach to reduce the costs of organic photovoltaics. However, solubility issues of these compounds have always represented an obstacle to their use. In this study, bulk-heterojunction solar cells made of poly(3-hexylthiophene) donor polymer, C60 or C70 acceptors and a pyrene derivative (1-pyrenebutiric acid butyl ester) are reported. Butyl 1-pyrenebutirate limits the aggregation of fullerenes and improves the active layer morphology, plausibly due to the formation of pyrene-fullerene complexes which, in the case of pyrene-C70, were also obtained in a crystalline form. Maximum power conversion efficiencies of 1.54% and 2.50% have been obtained using, respectively, C60 or C70 as acceptor. Quantum mechanical modeling provides additional insight into the formation of plausible supermolecular structures via π-π interactions and on the redox behaviour of pyrene-fullerene systems. - Highlights: • Pyrene derivatives favour the dispersion of unfunctionalized fullerenes. • Polymer solar cells with pyrene: C60 adduct as acceptor have efficiencies of 1.54%. • When C60 is substituted with C70 the efficiency is increased to 2.50%. • DFT calculations support the plausibility of the formation of pyrene: fullerene adducts. • The use of unfunctionalized fullerenes may decrease the costs of polymer solar cells.

  10. Electronic structure and static dipole polarizability of C{sub 60}-C{sub 240}

    Energy Technology Data Exchange (ETDEWEB)

    Zope, Rajendra R [Department of Physics, University of Texas at El Paso, El Paso, TX 79958 (United States)

    2008-04-28

    The electronic structure of C{sub 60}-C{sub 240} and its first-order response to a static electric field is studied by an all-electron density functional theory calculation using large polarized Gaussian basis sets. Our results show that the outer C{sub 240} shell almost completely shields the inner C{sub 60} as inferred from the practically identical values of dipole polarizability of the C{sub 60}-C{sub 240} onion (449 A{sup 3}) and that of the isolated C{sub 240} fullerene (441 A{sup 3}). The C{sub 60}-C{sub 240} is thus a near-perfect Faraday cage.

  11. Beam pulsing of C60 electrostatic injector accelerator for linac

    International Nuclear Information System (INIS)

    Takahashi, Y.; Hattori, T.; Kashiwagi, H.; Hata, T.; Noda, K.

    2000-01-01

    The research which measured the energy loss by the interaction between C 60 fullerene beam and solid film using the TOF method was started. The beam pulsing equipment was manufactured in this reason. The method by the copping was adopted for the pulsing, and 10 kHz high frequency was applied between electrodes, and the 20 V maximum voltage between electrodes was obtained. The 600 keV acceleration will be carried out by the 200 kV accelerating column, after pulsing is sent to C 60 fullerene beam drawn from electron impact type ion source at 300 V in pulse intervals 50 μs and 4.6 μs pulse width. The APF-IH type linear accelerator that it settles the fullerene more and more using the APF focusing and accelerates at the high acceleration is designed and is manufactured, and this is made to be a linear accelerator of back step, the high energy acceleration will be carried out. (author)

  12. Atomic nitrogen encapsulated in fullerenes: realization of a chemical Faraday cage

    International Nuclear Information System (INIS)

    Lips, K.

    2000-01-01

    Fullerenes, C 60 and C 70 , are ideal containers for atomic nitrogen. We will show by electron paramagnetic resonance (EPR) experiments that nitrogen in C 60 keeps its atomic ground state configuration and resides in the center of the cage. This is the first time that atomic nitrogen is stabilized at ambient conditions. The inert shell of the fullerene protects the highly reactive nitrogen from undergoing chemical reactions with the surroundings. The fullerene cage is the chemical analogue of the Faraday cage in case of electrical fields, i.e. it shields off the chemical reactivity. As for the free nitrogen atom, the spins of the three p-electrons of nitrogen in C 60 are parallel (S = 3/2) and the atom has spherical symmetry. Due to the center position of nitrogen in C 60 , extremely sharp EPR lines are observed. This reflects the absence of a strong host-guest interaction and shows that the individuality of nitrogen in the fullerenes is preserved. Further evidence for the almost interaction-free suspension of nitrogen in the fullerene cages is provided by g-factor measurements. These investigations show that magnetic shielding of the host molecules can account for the observed differences between N rate at C 60 and N rate at C 70 . The fullerene cage can be chemically modified without destroying the endohedral complex. The chemical modifications change the symmetry of the molecule which is observed through an additional fine structure in the EPR spectrum. Influences of the modifications on the stability of N rate at C 60 will be discussed. (orig.)

  13. Kelvin probe force microscopy studies of the charge effects upon adsorption of carbon nanotubes and C60 fullerenes on hydrogen-terminated diamond

    Science.gov (United States)

    Kölsch, S.; Fritz, F.; Fenner, M. A.; Kurch, S.; Wöhrl, N.; Mayne, A. J.; Dujardin, G.; Meyer, C.

    2018-01-01

    Hydrogen-terminated diamond is known for its unusually high surface conductivity that is ascribed to its negative electron affinity. In the presence of acceptor molecules, electrons are expected to transfer from the surface to the acceptor, resulting in p-type surface conductivity. Here, we present Kelvin probe force microscopy (KPFM) measurements on carbon nanotubes and C60 adsorbed onto a hydrogen-terminated diamond(001) surface. A clear reduction in the Kelvin signal is observed at the position of the carbon nanotubes and C60 molecules as compared with the bare, air-exposed surface. This result can be explained by the high positive electron affinity of carbon nanotubes and C60, resulting in electron transfer from the surface to the adsorbates. When an oxygen-terminated diamond(001) is used instead, no reduction in the Kelvin signal is obtained. While the presence of a charged adsorbate or a difference in work function could induce a change in the KPFM signal, a charge transfer effect of the hydrogen-terminated diamond surface, by the adsorption of the carbon nanotubes and the C60 fullerenes, is consistent with previous theoretical studies.

  14. Co-Exposure with Fullerene May Strengthen Health Effects of Organic Industrial Chemicals

    DEFF Research Database (Denmark)

    Lehto, M.; Karilainen, T.; Rog, T.

    2014-01-01

    In vitro toxicological studies together with atomistic molecular dynamics simulations show that occupational co-exposure with C-60 fullerene may strengthen the health effects of organic industrial chemicals. The chemicals studied are acetophenone, benzaldehyde, benzyl alcohol, m-cresol, and toluene...... which can be used with fullerene as reagents or solvents in industrial processes. Potential co-exposure scenarios include a fullerene dust and organic chemical vapor, or a fullerene solution aerosolized in workplace air. Unfiltered and filtered mixtures of C-60 and organic chemicals represent different...... co-exposure scenarios in in vitro studies where acute cytotoxicity and immunotoxicity of C-60 and organic chemicals are tested together and alone by using human THP-1-derived macrophages. Statistically significant co-effects are observed for an unfiltered mixture of benzaldehyde and C-60 that is more...

  15. Aggregate development in C 60/N-methyl-2-pyrrolidone solution and its mixture with water as revealed by extraction and mass spectroscopy

    Science.gov (United States)

    Kyzyma, O. A.; Korobov, M. V.; Avdeev, M. V.; Garamus, V. M.; Snegir, S. V.; Petrenko, V. I.; Aksenov, V. L.; Bulavin, L. A.

    2010-06-01

    The aggregate development in C 60/N-methyl-2-pyrrolidone (C 60/NMP) solution with time is studied by the extraction (hexane) and mass spectroscopy. It is shown that only molecular C 60 in NMP is extracted in hexane, which makes it possible to follow a change in the concentration of non-aggregated fullerene in C 60/NMP during the aggregate growth. It is concluded that almost all fullerene dissolved in NMP is in the aggregates after one month. The reorganization of the aggregates is detected when water is added to the aggregated solution C 60/NMP. Both methods prove that in this case individual fullerene molecules are detached from the aggregates, which contradicts somewhat to complete insolubility of C 60 in water.

  16. Co-exposure with fullerene may strengthen health effects of organic industrial chemicals.

    Directory of Open Access Journals (Sweden)

    Maili Lehto

    Full Text Available In vitro toxicological studies together with atomistic molecular dynamics simulations show that occupational co-exposure with C60 fullerene may strengthen the health effects of organic industrial chemicals. The chemicals studied are acetophenone, benzaldehyde, benzyl alcohol, m-cresol, and toluene which can be used with fullerene as reagents or solvents in industrial processes. Potential co-exposure scenarios include a fullerene dust and organic chemical vapor, or a fullerene solution aerosolized in workplace air. Unfiltered and filtered mixtures of C60 and organic chemicals represent different co-exposure scenarios in in vitro studies where acute cytotoxicity and immunotoxicity of C60 and organic chemicals are tested together and alone by using human THP-1-derived macrophages. Statistically significant co-effects are observed for an unfiltered mixture of benzaldehyde and C60 that is more cytotoxic than benzaldehyde alone, and for a filtered mixture of m-cresol and C60 that is slightly less cytotoxic than m-cresol. Hydrophobicity of chemicals correlates with co-effects when secretion of pro-inflammatory cytokines IL-1β and TNF-α is considered. Complementary atomistic molecular dynamics simulations reveal that C60 co-aggregates with all chemicals in aqueous environment. Stable aggregates have a fullerene-rich core and a chemical-rich surface layer, and while essentially all C60 molecules aggregate together, a portion of organic molecules remains in water.

  17. Fullerene-rare gas mixed plasmas in an electron cyclotron resonance ion source

    Energy Technology Data Exchange (ETDEWEB)

    Asaji, T., E-mail: asaji@oshima-k.ac.jp; Ohba, T. [Oshima National College of Maritime Technology, 1091-1 Komatsu, Suo-oshima, Oshima, Yamaguchi 742-2193 (Japan); Uchida, T.; Yoshida, Y. [Bio-Nano Electronics Research Centre, Toyo University, 2100 Kujirai, Kawagoe, Saitama 350-8585 (Japan); Minezaki, H.; Ishihara, S. [Graduate School of Engineering, Toyo University, 2100 Kujirai, Kawagoe, Saitama 350-8585 (Japan); Racz, R.; Biri, S. [Institute of Nuclear Research (ATOMKI), H-4026 Debrecen, Bem Tér 18/c (Hungary); Muramatsu, M.; Kitagawa, A. [National Institute of Radiological Sciences (NIRS), 4-9-1 Anagawa, Inage-ku, Chiba 263-8555 (Japan); Kato, Y. [Graduate School of Engineering, Osaka University, 2-1 Yamada-oka, Suita, Osaka 565-0871 (Japan)

    2014-02-15

    A synthesis technology of endohedral fullerenes such as Fe@C{sub 60} has developed with an electron cyclotron resonance (ECR) ion source. The production of N@C{sub 60} was reported. However, the yield was quite low, since most fullerene molecules were broken in the ECR plasma. We have adopted gas-mixing techniques in order to cool the plasma and then reduce fullerene dissociation. Mass spectra of ion beams extracted from fullerene-He, Ar or Xe mixed plasmas were observed with a Faraday cup. From the results, the He gas mixing technique is effective against fullerene destruction.

  18. High-precision measurement of the electron spin g factor of trapped atomic nitrogen in the endohedral fullerene N@C60

    Science.gov (United States)

    Wittmann, J. J.; Can, T. V.; Eckardt, M.; Harneit, W.; Griffin, R. G.; Corzilius, B.

    2018-05-01

    The electronic g factor carries highly useful information about the electronic structure of a paramagnetic species, such as spin-orbit coupling and dia- or paramagnetic (de-)shielding due to local fields of surrounding electron pairs. However, in many cases, a near "spin-only" case is observed, in particular for light elements, necessitating accurate and precise measurement of the g factors. Such measurement is typically impeded by a "chicken and egg situation": internal or external reference standards are used for relative comparison of electron paramagnetic resonance (EPR) Larmor frequencies. However, the g factor of the standard itself usually is subject to a significant uncertainty which directly limits the precision and/or accuracy of the sought after sample g factor. Here, we apply an EPR reference-free approach for determining the g factor of atomic nitrogen trapped within the endohedral fullerene C60:N@C60 in its polycrystalline state by measuring the 1H NMR resonance frequency of dispersing toluene at room temperature. We found a value of g = 2.00204 (4) with a finally reached relative precision of ∼20 ppm. This accurate measurement allows us to directly compare the electronic properties of N@C60 to those found in atomic nitrogen in the gas phase or trapped in other solid matrices at liquid helium temperature. We conclude that spin-orbit coupling in N@C60 at room temperature is very similar in magnitude and of same sign as found in other inert solid matrices and that interactions between the quartet spin system and the C60 molecular orbitals are thus negligible.

  19. Fullerenes: prospects of using in medicine, biology and ecology

    Directory of Open Access Journals (Sweden)

    D. V. Schur

    2012-02-01

    Full Text Available Results of our own research and academic literature data on the properties of fullerenes and carbon nanotubes are analysed and summarized. Chemical stability of the structure and low toxicity of fullerenes determine their usage in medical chemistry, pharmacology and cosmetology. Due to its mechanical strength the nanotubes have become the basis of clean construction and barrier materials. It is shown that a matrix based on fullerit C60 can be obtained. It allows to store up to 7.7 wt. % hydrogen with formation of hydrofullerit C60H60. The usage of fullerenes for accumulation and storage of hydrogen enhances the prospects of clean hydrogen energy development.

  20. Young's Modulus of Single-Crystal Fullerene C Nanotubes

    Directory of Open Access Journals (Sweden)

    Tokushi Kizuka

    2012-01-01

    Full Text Available We performed bending tests on single-crystal nanotubes composed of fullerene C70 molecules by in situ transmission electron microscopy with measurements of loading forces by an optical deflection method. The nanotubes with the outer diameters of 270–470 nm were bent using simple-beam and cantilever-beam loading by the piezomanipulation of silicon nanotips. Young's modulus of the nanotubes increased from 61 GPa to 110 GPa as the outer diameter decreased from 470 nm to 270 nm. Young's modulus was estimated to be 66% of that of single-crystal C60 nanotubes of the same outer diameter.

  1. Theoretical predictions and experimental studies of self-organized C{sub 60} nanoparticles in water solution and on the support

    Energy Technology Data Exchange (ETDEWEB)

    Prilutski, Yu.I.; Durov, S.S.; Yashchuk, V.N.; Ogul' chansky, T.Yu.; Pogorelov, V.E.; Astashkin, Yu.A. [Kievskij Gosudarstvennyj Univ. (Ukraine). Radiofizicheskij Fakul' tet; Buzaneva, E.V.; Kirghisov, Yu.D. [Department of Radiophysics, Kiev Shevchenko University, Vladimirskaya Str., 64, 252033 Kiev (Ukraine); Andrievsky, G.V. [Institute for Therapy of the Academy of Medical Sciences of Ukraine, Postysheva Str. 2a, 310116 Kharkov (Ukraine); Scharff, P. [Institut fuer Anorganische und Analytische Chemie, TU Clausthal, Paul-Ernst-Strasse 4, D-38670 Clausthal-Zellerfeld (Germany)

    1999-12-01

    The formation in water of highly stable hydrated clusters (I{sub h} symmetry group) and microcrystals (T{sub h} symmetry group) from C{sub 60} fullerenes is theoretically predicted using a molecular dynamics calculation. The proposed models are confirmed by the experiments on the Raman and absorption spectra of the fullerene aqueous solution. The additional study of the structure of C{sub 60} fullerene aggregates in the dry layer on the support (dielectric/semiconductor) is also performed. (orig.)

  2. Fullerene-doped conducting polymers: effects of enhanced photoconductivity and quenched photoluminescence

    International Nuclear Information System (INIS)

    Yoshino, K.; Yin, X.H.; Muro, K.; Kiyomatsu, S.; Morita, S.; Zakhidov, A.A.; Noguchi, T.; Ohnishi, T.

    1993-01-01

    It is found that fullerenes (C 60 , C 70 ), due to their strong electron accepting abilities can be hole generators in conducting polymers sensitizing photoinduced charge transfer. Here we report that photoconductivity of poly(2,5-dialkoxy-p-phenylene-vinylene) OO-PPV is found to be remarkably enhanced by several orders of magnitude upon introduction of several mol % of C 60 . Positive polarons (P + ) photogenerated with increased efficiency due to autoionization of excitons and/or photopumping from fullerene are considered to be responsible for enhanced photoconductivity. Photoluminescence of polymer is strongly quenched upon C 60 doping due to dissociation of excitons accompanied by electron transfer to fullerene. (orig.)

  3. Charge-associated effects of fullerene derivatives on microbialstructural integrity and central metabolism

    Energy Technology Data Exchange (ETDEWEB)

    Tang, Yinjie J.; Ashcroft, Jared M.; Chen, Ding; Min, Guangwei; Kim, Chul; Murkhejee, Bipasha; Larabell, Carolyn; Keasling, Jay D.; Chen,Fanqing Frank

    2007-01-23

    The effects of four types of fullerene compounds (C60,C60-OH, C60-COOH, C60-NH2) were examined on two model microorganisms(Escherichia coli W3110 and Shewanella oneidensis MR-1). Positivelycharged C60-NH2 at concentrations as low as 10 mg/L inhibited growth andreduced substrate uptake for both microorganisms. Scanning ElectronMicroscopy (SEM) revealed damage to cellular structures.Neutrally-charged C60 and C60-OH had mild negative effects on S.oneidensis MR-1, whereas the negatively-charged C60-COOH did not affecteither microorganism s growth. The effect of fullerene compounds onglobal metabolism was further investigated using [3-13C]L-lactateisotopic labeling, which tracks perturbations to metabolic reaction ratesin bacteria by examining the change in the isotopic labeling pattern inthe resulting metabolites (often amino acids).1-3 The 13C isotopomeranalysis from all fullerene-exposed cultures revealed no significantdifferences in isotopomer distributions from unstressed cells. Thisresult indicates that microbial central metabolism is robust toenvironmental stress inflicted by fullerene nanoparticles. In addition,although C60-NH2 compounds caused mechanical stress on the cell wall ormembrane, both S. oneidensis MR-1 and E. coli W3110 can efficientlyalleviate such stress by cell aggregation and precipitation of the toxicnanoparticles. The results presented here favor the hypothesis thatfullerenes cause more membrane stress4, 5, 6 than perturbation to energymetabolism7

  4. π plasmon modes in C60 clusters

    International Nuclear Information System (INIS)

    Nguyen Van Giai; Lipparini, E.

    1992-07-01

    RPA correlations and collective excitations of π electrons in the C 60 cluster, the fullerene molecule are studied, by using the sum rule approach and linear response theory. The results for the excitation spectrum are discussed in relation to experimental data and to other theoretical approaches. (K.A.) 17 refs.; 4 figs

  5. INFRARED STUDY OF FULLERENE PLANETARY NEBULAE

    International Nuclear Information System (INIS)

    García-Hernández, D. A.; Acosta-Pulido, J. A.; Manchado, A.; Villaver, E.; García-Lario, P.; Stanghellini, L.; Shaw, R. A.; Cataldo, F.

    2012-01-01

    We present a study of 16 planetary nebulae (PNe) where fullerenes have been detected in their Spitzer Space Telescope spectra. This large sample of objects offers a unique opportunity to test conditions of fullerene formation and survival under different metallicity environments because we are analyzing five sources in our own Galaxy, four in the Large Magellanic Cloud (LMC), and seven in the Small Magellanic Cloud (SMC). Among the 16 PNe studied, we present the first detection of C 60 (and possibly also C 70 ) fullerenes in the PN M 1–60 as well as of the unusual ∼6.6, 9.8, and 20 μm features (attributed to possible planar C 24 ) in the PN K 3–54. Although selection effects in the original samples of PNe observed with Spitzer may play a potentially significant role in the statistics, we find that the detection rate of fullerenes in C-rich PNe increases with decreasing metallicity (∼5% in the Galaxy, ∼20% in the LMC, and ∼44% in the SMC) and we interpret this as a possible consequence of the limited dust processing occurring in Magellanic Cloud (MC) PNe. CLOUDY photoionization modeling matches the observed IR fluxes with central stars that display a rather narrow range in effective temperature (∼30,000-45,000 K), suggesting a common evolutionary status of the objects and similar fullerene formation conditions. Furthermore, the data suggest that fullerene PNe likely evolve from low-mass progenitors and are usually of low excitation. We do not find a metallicity dependence on the estimated fullerene abundances. The observed C 60 intensity ratios in the Galactic sources confirm our previous finding in the MCs that the fullerene emission is not excited by the UV radiation from the central star. CLOUDY models also show that line- and wind-blanketed model atmospheres can explain many of the observed [Ne III]/[Ne II] ratios using photoionization, suggesting that possibly the UV radiation from the central star, and not shocks, is triggering the decomposition

  6. The H_6_0Si_6C_5_4 heterofullerene as high-capacity hydrogen storage medium

    International Nuclear Information System (INIS)

    Yong, Yongliang; Zhou, Qingxiao; Li, Xiaohong; Lv, Shijie

    2016-01-01

    With the great success in Si atoms doped C_6_0 fullerene and the well-established methods for synthesis of hydrogenated carbon fullerenes, this leads naturally to wonder whether Si-doped fullerenes are possible for special applications such as hydrogen storage. Here by using first-principles calculations, we design a novel high-capacity hydrogen storage material, H_6_0Si_6C_5_4 heterofullerene, and confirm its geometric stability. It is found that the H_6_0Si_6C_5_4 heterofullerene has a large HOMO-LUMO gap and a high symmetry, indicating it is high chemically stable. Further, our finite temperature simulations indicate that the H_6_0Si_6C_5_4 heterofullerene is thermally stable at 300 K. H_2 molecules would enter into the cage from the Si-hexagon ring because of lower energy barrier. Through our calculation, a maximum of 21 H_2 molecules can be stored inside the H_6_0Si_6C_5_4 cage in molecular form, leading to a gravimetric density of 11.11 wt% for 21H_2@H_6_0Si_6C_5_4 system, which suggests that the hydrogenated Si_6C_5_4 heterofullerene could be suitable as a high-capacity hydrogen storage material.

  7. Photoionization of bonding and antibonding-type atom-fullerene hybrid states in Cd@C60 vs Zn@C60

    International Nuclear Information System (INIS)

    Javani, Mohammad H; Manson, Steven T; De, Ruma; Chakraborty, Himadri S; Madjet, Mohamed E

    2014-01-01

    Powerful hybridization of the Cd 4d state with the d-angular momentum state of C 60 π symmetry is found in the local density approximation (LDA) structure of Cd@C 60 ground state. The photoionization of the resulting symmetric and antisymmetric levels are computed using the time dependent LDA method to include electron correlations. Cross sections exhibit effects of the C 60 plasmonic motion coherently coupled to the diffraction-type cavity oscillations induced by local emissions from C 60 . The Cd@C 60 results exhibit a substantial difference from our previous results for Zn@C 60 . (paper)

  8. C_6_0"3"- versus C_6_0"4"- /C_6_0"2"- - synthesis and characterization of five salts containing discrete fullerene anions

    International Nuclear Information System (INIS)

    Boeddinghaus, M. Bele; Klein, Wilhelm; Wahl, Bernhard; Faessler, Thomas F.; Jakes, Peter; Eichel, Ruediger A.

    2014-01-01

    Five new compounds, [Rb(18crown-6)]_3[C_6_0] (1), [Rb(18crown-6)]_6[C_6_0]_2(C_3H_7NO)_2(C_4H_8O)_2 (2), [Rb(benzo18crown-6)]_6[C_6_0]_2(C_2H_8N_2)_5 (3), [Cs(benzo18crown-6)]_3C_6_0(C_2H_8N_2)_2 (4), and [Cs_3(benzo18crown-6)_5]C_6_0(C_2H_8N_2)_(_4_._5_+_x_) (5) were synthesized and characterized by single-crystal X-ray structure determination. All compounds contain discrete C_6_0 anions, which are ordered in 1, 2, and 4, where direct cation-anion contacts occur. The unit cells of 1 and 2 contain two independent fullerides, which coordinate to the rubidium atoms either of two or of four [Rb(18crown-6)] units. Owing to the presence of differently coordinated fullerene units in compounds 1 and 2, a possible disproportionation of C_6_0"3"- into C_6_0"2"- and C_6_0"4"- anions is discussed. In 3 and 4 the C_6_0 anions are coordinated by three Rb and Cs atoms, respectively. In all compounds the average charge of the anion is -3. Magnetic data reveal a doublet spin state for 3. The EPR spectra are discussed for compounds 3 and 5. The role of a dynamic Jahn-Teller distortion is discussed, and we report the first IR spectroscopic data of fullerene trianions, which have been obtained in solution. (Copyright copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  9. Nanocomposite Materials of Alternately Stacked C60 Monolayer and Graphene

    International Nuclear Information System (INIS)

    Ishikawa, M.; Miura, K.; Kamiya, S.; Yoshimoto, S.; Suzuki, M.; Kuwahara, D.; Sasaki, N.

    2010-01-01

    We synthesized the novel nanocomposite consisting alternately of a stacked single graphene sheet and a C 60 monolayer by using the graphite intercalation technique in which alkylamine molecules help intercalate large C 60 molecules into the graphite. Moreover, it is found that the intercalated C 60 molecules can rotate in between single graphene sheets by using C 13 NMR measurements. This preparation method provides a general way for intercalating huge fullerene molecules into graphite, which will lead to promising materials with novel mechanical, physical, and electrical properties.

  10. Experimental and computational studies of Si-doped fullerenes

    Energy Technology Data Exchange (ETDEWEB)

    Billas, I.M.L.; Tast, F.; Branz, W.; Malinowski, N.; Heinebrodt, M.; Martin, T.P.; Boero, M.; Massobrio, C.; Parrinello, M. [Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany)

    1999-12-01

    Silicon in-cage doped fullerenes result from laser-induced photofragmentation of mixed clusters of composition C{sub 60}Si{sub x}. These parent clusters are produced in a low pressure condensation cell, through the mixing of silicon vapor with a vapor containing the preformed C{sub 60} molecules. The geometric and the electronic structures of fullerenes substitutionally doped with one and two silicon atoms are studied by ab-initio calculations within density functional theory. (orig.)

  11. J-V and C-V investigation of the effect of small molecular fullerene and non-fullerene acceptors for CH3NH3PbI3 perovskite solar cell

    Science.gov (United States)

    Zheng, Yanqiong; Wang, Chao; Yu, Junle; Yang, Fang; Zhang, Jing; Wei, Bin; Li, Weishi

    2017-11-01

    To find the ideal acceptors for perovskite solar cells (PSCs) and get insight into the dielectric property at the interface between perovskite and acceptor, series of small molecular fullerene and non-fullerene acceptors were comparatively investigated. Fullerene acceptors based PSCs show higher performance than non-fullerene acceptors based PSCs. However, the perylene tetracarboxylic diimide based PSC has achieved a η PCE of 4.70%, implying that it is a promising acceptor candidate for PSCs because of its suitable energy level, high electron mobility, and smooth surface. By employing double acceptors of (6,6)-phenyl-C61-butyric acid methyl ester (PCBM)/C60 or PCBM/3,4,9,10-perylenetetracarboxylic bisbenzimidazole, the PSC stability is greatly improved even without performance enhancement. The perovskite (Pero)/PCBM film shows smooth surface, suggesting that PCBM penetrates into the Pero layer. The hydrophobicity trend of Pero/acceptor composite films is same as the device performance by judging from the water contact angle, and Pero/PCBM as well as Pero/C60 show higher hydrophobicity than other Pero/small-molecular-acceptor composite films. Capacitance-voltage characteristics of the series of single and double acceptor based PSCs were measured. The double acceptor based PSCs show larger depletion layer width (W d) than single acceptor based PSCs. Meanwhile, the defect density (N A) in Pero layer for single acceptor based PSCs is larger than that for double acceptor based PSCs, implying better n-doping of Pero layer by using a single acceptor.

  12. Preparation and Characterization of Water-Based Nano-fluids for Nuclear Applications

    International Nuclear Information System (INIS)

    Williams, W.C.; Forrest, E.; Hu, L.W.; Buongiorno, J.

    2006-01-01

    As part of an effort to evaluate water-based nano-fluids for nuclear applications, preparation and characterization has been performed for nano-fluids being considered for MIT's nano-fluid heat transfer experiments. Three methods of generating these nano-fluids are available: creating them from chemical precipitation, purchasing the nano-particles in powder form and mixing them with the base fluid, and direct purchase of prepared nano-fluids. Characterization of nano-fluids includes colloidal stability, size distribution, concentration, and elemental composition. Quality control of the nano-fluids to be used for heat transfer testing is crucial; an exact knowledge of the fluid constituents is essential to uncovering mechanisms responsible for heat transport enhancement. Testing indicates that nano-fluids created by mixing a liquid with nano-particles in powder form are often not stable, although some degree of stabilization is obtainable with pH control and/or surfactant addition. Some commercially available prepared nano-fluids have been found to contain unacceptable levels of impurities and/or include a different weight percent of nano-particles compared to vendor specifications. Tools utilized to characterize and qualify nano-fluids for this study include neutron activation analysis (NAA), inductively-coupled plasma spectroscopy (ICP), transmission electron microscopy (TEM) imaging, thermogravimetric analysis (TGA) and dynamic light scattering (DLS). Preparation procedures and characterization results for selected nano-fluids will be discussed in detail. (authors)

  13. C{sub 60} AS A PROBE FOR ASTROPHYSICAL ENVIRONMENTS

    Energy Technology Data Exchange (ETDEWEB)

    Brieva, A. C.; Jäger, C.; Huisken, F. [Laboratory Astrophysics Group of the Max Planck Institute for Astronomy at the Friedrich Schiller University Jena, Institute of Solid State Physics, Helmholtzweg 3, D-07743 Jena (Germany); Gredel, R.; Henning, T., E-mail: aab01@alumni.aber.ac.uk [Max Planck Institute for Astronomy (MPIA), Königstuhl 17, D-69117 Heidelberg (Germany)

    2016-08-01

    The C{sub 60} molecule has been recently detected in a wide range of astrophysical environments through its four active intramolecular vibrational modes ( T {sub 1u}) near 18.9, 17.4, 8.5, and 7.0 μ m. The strengths of the mid-infrared emission bands have been used to infer astrophysical conditions in the fullerene-rich regions. Widely varying values of the relative intrinsic strengths (RIS) of these four bands are reported in laboratory and theoretical papers, which impedes the derivation of the excitation mechanism of C{sub 60} in the astrophysical sources. The spectroscopic analysis of the C{sub 60} samples produced with our method delivers highly reproducible RIS values of 100, 25 ± 1, 26 ± 1 and 40 ± 4. A comparison of the inferred C{sub 60} emission band strengths with the astrophysical data shows that the observed strengths cannot be explained in terms of fluorescent or thermal emission alone. The large range in the observed 17.4 μ m/18.9 μ m emission ratios indicates that either the emission bands contain significant contributions from emitters other than C{sub 60}, or that the population distribution among the C{sub 60} vibrational modes is affected by physical processes other than thermal or UV excitation, such as chemo-luminescence from nascent C{sub 60} or possibly Poincaré fluorescence resulting from an inverse internal energy conversion. We have carefully analyzed the effect of the weakly active fundamental modes and second order modes in the mid-infrared spectrum of C{sub 60}, and propose that neutral C{sub 60} is the carrier of the unidentified emission band at 6.49 μ m which has been observed in fullerene-rich environments.

  14. Hydrogenated fullerenes in space: FT-IR spectra analysis

    Energy Technology Data Exchange (ETDEWEB)

    El-Barbary, A. A. [Physics Department, Faculty of Education, Ain-Shams University, Cairo, Egypt Physics Department, Faculty of Science, Jazan University, Jazan (Saudi Arabia)

    2016-06-10

    Fullerenes and hydrogenated fullerenes are found in circumstellar and interstellar environments. But the determination structures for the detected bands in the interstellar and circumstellar space are not completely understood so far. For that purpose, the aim of this article is to provide all possible infrared spectra for C{sub 20} and C{sub 60} fullerenes and their hydrogenated fullerenes. Density Functional theory (DFT) is applied using B3LYP exchange-functional with basis set 6–31G(d, p). The Fourier transform infrared spectroscopy (FT-IR) is found to be capable of distinguishing between fullerenes, mono hydrogenated fullerenes and fully hydrogenated fullerenes. In addition, deposition of one hydrogen atom outside the fully hydrogenated fullerenes is found to be distinguished by forming H{sub 2} molecule at peak around 4440 cm{sup −1}. However, deposition of one hydrogen atom inside the fully hydrogenated fullerenes cannot be distinguished. The obtained spectral structures are analyzed and are compared with available experimental results.

  15. Hydrogenated fullerenes in space: FT-IR spectra analysis

    International Nuclear Information System (INIS)

    El-Barbary, A. A.

    2016-01-01

    Fullerenes and hydrogenated fullerenes are found in circumstellar and interstellar environments. But the determination structures for the detected bands in the interstellar and circumstellar space are not completely understood so far. For that purpose, the aim of this article is to provide all possible infrared spectra for C 20 and C 60 fullerenes and their hydrogenated fullerenes. Density Functional theory (DFT) is applied using B3LYP exchange-functional with basis set 6–31G(d, p). The Fourier transform infrared spectroscopy (FT-IR) is found to be capable of distinguishing between fullerenes, mono hydrogenated fullerenes and fully hydrogenated fullerenes. In addition, deposition of one hydrogen atom outside the fully hydrogenated fullerenes is found to be distinguished by forming H 2 molecule at peak around 4440 cm −1 . However, deposition of one hydrogen atom inside the fully hydrogenated fullerenes cannot be distinguished. The obtained spectral structures are analyzed and are compared with available experimental results.

  16. The influence hydrogen atom addition has on charge switching during motion of the metal atom in endohedral Ca@C60H4 isomers

    Science.gov (United States)

    Raggi, G.; Besley, E.; Stace, A. J.

    2016-01-01

    Density functional theory has been applied in a study of charge transfer between an endohedral calcium atom and the fullerene cage in Ca@C60H4 and [Ca@C60H4]+ isomers. Previous calculations on Ca@C60 have shown that the motion of calcium within a fullerene is accompanied by large changes in electron density on the carbon cage. Based on this observation, it has been proposed that a tethered endohedral fullerene might form the bases of a nanoswitch. Through the addition of hydrogen atoms to one hemisphere of the cage it is shown that, when compared with Ca@C60, asymmetric and significantly reduced energy barriers can be generated with respect to motion of the calcium atom. It is proposed that hydrogen atom addition to a fullerene might offer a route for creating a bi-stable nanoswitch that can be fine-tuned through the selection of an appropriate isomer and number of atoms attached to the cage of an endohedral fullerene. This article is part of the themed issue ‘Fullerenes: past, present and future, celebrating the 30th anniversary of Buckminster Fullerene’. PMID:27501967

  17. Structural and phase changes in copper-fullerene films by ion implantation and annealing

    International Nuclear Information System (INIS)

    Shpilevsky, E.M.; Baran, L.V.; Okatova, G.P.; Jakimovich, A.V.

    2001-01-01

    The structural and phase changes and the electrical properties of copper - fullerene (Cu-C 60 ) films by the ion implantation(B + , E=80 keV, D 5·10 21 m -2 ) and the thermal annealing are described. We found the copper-fullerene solid supersaturated solution formed in process of the two-component films obtaining. The result of the thermal annealing is the phase segregation of fullerene. It has been established the ion implantation adduces to the partial fragmentation of fullerene, to the destruction of the C 60 molecules and to the formation of the CuB 24 , B 25 C and B 4 C phases

  18. The CHF enhancement on pool boiling using nano-fluids

    International Nuclear Information System (INIS)

    Chang, Won Joon; Jeong, Yong Hoon

    2009-01-01

    A increase of CHF was observed with nano-fluid. The addition of nano-particle helped to increase the wettability. This happens with the decrease in bubble diameter, breakup of bubbles and avoidance of bubble coalescence. CHF increase or decrease depends upon competition between high wettability and high instability. An optimum nano-fluid concentration is needed which must have high crystalline content. When the concentration reaches at a critical value, CHF will tend to a constant value. Deposition of nano-particles increasing the wettability and the rewetting are cause of CHF enhancement. It delay the growth of dry patch by increasing of wettability and lead to CHF enhancement. Now, we must define the wettability of nano-fluids. At case of nano-fluids using metallic particle, the explanation using contact angle using was reasonable. But, at case of nan-fluids using hydrophobic CNT, this explanation can't be acceptable. Moreover, at case of surfactant solution, contact angle was very low. But CHF enhancement was not great. So, wettability about nano-fluids must be defined anew for explanation of CHF enhancement. I suggest the extension of micro layer are acceptable concept for increasing wettability using nano-fluids

  19. Enthalpies of sublimation of fullerenes by thermogravimetry

    Energy Technology Data Exchange (ETDEWEB)

    Martínez-Herrera, Melchor; Campos, Myriam; Torres, Luis Alfonso; Rojas, Aarón, E-mail: arojas@cinvestav.mx

    2015-12-20

    Graphical abstract: - Highlights: • Enthalpies of sublimation of fullerenes were measured by thermogravimetry. • Results of enthalpies of sublimation are comparable with data reported in literature. • Not previously reported enthalpy of sublimation of C{sub 78} is supplied in this work. • Enthalpies of sublimation show a strong dependence with the number of carbon atoms in the cluster. • Enthalpies of sublimation are congruent with dispersion forces ruling cohesion of solid fullerene. - Abstract: The enthalpies of sublimation of fullerenes, as measured in the interval of 810–1170 K by thermogravimetry and applying the Langmuir equation, are reported. The detailed experimental procedure and its application to fullerenes C{sub 60}, C{sub 70}, C{sub 76}, C{sub 78} and C{sub 84} are supplied. The accuracy and uncertainty associated with the experimental results of the enthalpy of sublimation of these fullerenes show that the reliability of the measurements is comparable to that of other indirect high-temperature methods. The results also indicate that the enthalpy of sublimation increases proportionally to the number of carbon atoms in the cluster but there is also a strong correlation between the enthalpy of sublimation and the polarizability of each fullerene.

  20. Nanocomposite Materials of Alternately Stacked C60 Monolayer and Graphene

    Directory of Open Access Journals (Sweden)

    Makoto Ishikawa

    2010-01-01

    Full Text Available We synthesized the novel nanocomposite consisting alternately of a stacked single graphene sheet and a C60 monolayer by using the graphite intercalation technique in which alkylamine molecules help intercalate large C60 molecules into the graphite. Moreover, it is found that the intercalated C60 molecules can rotate in between single graphene sheets by using C13 NMR measurements. This preparation method provides a general way for intercalating huge fullerene molecules into graphite, which will lead to promising materials with novel mechanical, physical, and electrical properties.

  1. Growth and Potential Damage of Human Bone-Derived Cells on Fresh and Aged Fullerene C60 Films

    Directory of Open Access Journals (Sweden)

    Jiri Vacik

    2013-04-01

    Full Text Available Fullerenes are nanoparticles composed of carbon atoms arranged in a spherical hollow cage-like structure. Numerous studies have evaluated the therapeutic potential of fullerene derivates against oxidative stress-associated conditions, including the prevention or treatment of arthritis. On the other hand, fullerenes are not only able to quench, but also to generate harmful reactive oxygen species. The reactivity of fullerenes may change in time due to the oxidation and polymerization of fullerenes in an air atmosphere. In this study, we therefore tested the dependence between the age of fullerene films (from one week to one year and the proliferation, viability and metabolic activity of human osteosarcoma cells (lines MG-63 and U-2 OS. We also monitored potential membrane and DNA damage and morphological changes of the cells. After seven days of cultivation, we did not observe any cytotoxic morphological changes, such as enlarged cells or cytosolic vacuole formation. Furthermore, there was no increased level of DNA damage. The increasing age of the fullerene films did not cause enhancement of cytotoxicity. On the contrary, it resulted in an improvement in the properties of these materials, which are more suitable for cell cultivation. Therefore, fullerene films could be considered as a promising material with potential use as a bioactive coating of cell carriers for bone tissue engineering.

  2. Growth and potential damage of human bone-derived cells on fresh and aged fullerene c60 films.

    Science.gov (United States)

    Kopova, Ivana; Bacakova, Lucie; Lavrentiev, Vasily; Vacik, Jiri

    2013-04-26

    Fullerenes are nanoparticles composed of carbon atoms arranged in a spherical hollow cage-like structure. Numerous studies have evaluated the therapeutic potential of fullerene derivates against oxidative stress-associated conditions, including the prevention or treatment of arthritis. On the other hand, fullerenes are not only able to quench, but also to generate harmful reactive oxygen species. The reactivity of fullerenes may change in time due to the oxidation and polymerization of fullerenes in an air atmosphere. In this study, we therefore tested the dependence between the age of fullerene films (from one week to one year) and the proliferation, viability and metabolic activity of human osteosarcoma cells (lines MG-63 and U-2 OS). We also monitored potential membrane and DNA damage and morphological changes of the cells. After seven days of cultivation, we did not observe any cytotoxic morphological changes, such as enlarged cells or cytosolic vacuole formation. Furthermore, there was no increased level of DNA damage. The increasing age of the fullerene films did not cause enhancement of cytotoxicity. On the contrary, it resulted in an improvement in the properties of these materials, which are more suitable for cell cultivation. Therefore, fullerene films could be considered as a promising material with potential use as a bioactive coating of cell carriers for bone tissue engineering.

  3. Femtosecond Dynamics of Photoexcited C60 Films.

    Science.gov (United States)

    Causa', Martina; Ramirez, Ivan; Martinez Hardigree, Josue F; Riede, Moritz; Banerji, Natalie

    2018-04-19

    The well known organic semiconductor C 60 is attracting renewed attention due to its centimeter-long electron diffusion length and high performance of solar cells containing 95% fullerene, yet its photophysical properties remain poorly understood. We elucidate the dynamics of Frenkel and intermolecular (inter-C 60 ) charge-transfer (CT) excitons in neat and diluted C 60 films from high-quality femtosecond transient absorption (TA) measurements performed at low fluences and free from oxygen or pump-induced photodimerization. We find from preferential excitation of either species that the CT excitons give rise to a strong electro-absorption (EA) signal but are extremely short-lived. The Frenkel exciton relaxation and triplet yield strongly depend on the C 60 aggregation. Finally, TA measurements on full devices with applied electric field allow us to optically monitor the dissociation of CT excitons into free charges for the first time and to demonstrate the influence of cluster size on the spectral signature of the C 60 anion.

  4. Studies of C60 in fossil of dinosaur egg shell

    International Nuclear Information System (INIS)

    Wang Zhenxia; Li Xuepeng; Wang Wenmin; Xu Xunjiang; Tang Zichao; Huang Rongbin; Zheng Lansun

    1998-01-01

    The occurrence of C 60 in unearthed fossil of dinosaur egg shell about 70 million years ago was reported. The results are discussed considering possible effects of the conceivable atmosphere pollution on the growth of fullerene molecules

  5. Experimental study of improved rheology and lubricity of drilling fluids enhanced with nano-particles

    Science.gov (United States)

    Bég, O. Anwar; Espinoza, D. E. Sanchez; Kadir, Ali; Shamshuddin, MD.; Sohail, Ayesha

    2018-04-01

    An experimental study of the rheology and lubricity properties of a drilling fluid is reported, motivated by applications in highly deviated and extended reach wells. Recent developments in nanofluids have identified that the judicious injection of nano-particles into working drilling fluids may resolve a number of issues including borehole instability, lost circulation, torque and drag, pipe sticking problems, bit balling and reduction in drilling speed. The aim of this article is, therefore, to evaluate the rheological characteristics and lubricity of different nano-particles in water-based mud, with the potential to reduce costs via a decrease in drag and torque during the construction of highly deviated and ERD wells. Extensive results are presented for percentage in torque variation and coefficient of friction before and after aging. Rheology is evaluated via apparent viscosity, plastic viscosity and gel strength variation before and after aging for water-based muds (WBM). Results are included for silica and titanium nano-particles at different concentrations. These properties were measured before and after aging the mud samples at 80 °C during 16 h at static conditions. The best performance was shown with titanium nano-particles at a concentration of 0.60% (w/w) before aging.

  6. Probing Exciton Diffusion and Dissociation in Single-Walled Carbon Nanotube-C60 Heterojunctions

    Energy Technology Data Exchange (ETDEWEB)

    Dowgiallo, Anne-Marie; Mistry, Kevin S.; Johnson, Justin C.; Reid, Obadiah G.; Blackburn, Jeffrey L.

    2016-05-19

    The efficiency of thin-film organic photovoltaic (OPV) devices relies heavily upon the transport of excitons to type-II heterojunction interfaces, where there is sufficient driving force for exciton dissociation and ultimately the formation of charge carriers. Semiconducting single-walled carbon nanotubes (SWCNTs) are strong near-infrared absorbers that form type-II heterojunctions with fullerenes such as C60. Although the efficiencies of SWCNT-fullerene OPV devices have climbed over the past few years, questions remain regarding the fundamental factors that currently limit their performance. In this study, we determine the exciton diffusion length in the C60 layer of SWCNT-C60 bilayer active layers using femtosecond transient absorption measurements. We demonstrate that hole transfer from photoexcited C60 molecules to SWCNTs can be tracked by the growth of narrow spectroscopic signatures of holes in the SWCNT 'reporter layer'. In bilayers with thick C60 layers, the SWCNT charge-related signatures display a slow rise over hundreds of picoseconds, reflecting exciton diffusion through the C60 layer to the interface. A model based on exciton diffusion with a Beer-Lambert excitation profile, as well as Monte Carlo simulations, gives the best fit to the data as a function of C60 layer thickness using an exciton diffusion length of approximately 5 nm.

  7. Efficient Energy Sensitization of C 60 and Application to Organic Photovoltaics

    KAUST Repository

    Trinh, Cong

    2013-08-14

    Fullerenes are currently the most popular electron-acceptor material used in organic photovoltaics (OPVs) due to their superior properties, such as good electron conductivity and efficient charge separation at the donor/acceptor interface. However, low absorptivity in the visible spectral region is a significant drawback of fullerenes. In this study, we have designed a zinc chlorodipyrrin derivative (ZCl) that absorbs strongly in the visible region (450-600 nm) with an optical density 7-fold higher than a C60 film. ZCl efficiently transfers absorbed photoenergy to C60 in mixed films. Application of ZCl as an energy sensitizer in OPV devices leads to an increase in the photocurrent from the acceptor layer, without changing the other device characteristics, i.e., open circuit voltage and fill factor. For example, C 60-based OPVs with and without the sensitizer give 4.03 and 3.05 mA/cm2, respectively, while both have VOC = 0.88 V and FF = 0.44. Our ZCl sensitization approach improves the absorbance of the electron-acceptor layer while still utilizing the beneficial characteristics of C60 in OPVs. © 2013 American Chemical Society.

  8. Efficient Energy Sensitization of C 60 and Application to Organic Photovoltaics

    KAUST Repository

    Trinh, Cong; Kirlikovali, Kent O.; Bartynski, Andrew N.; Tassone, Christopher J.; Toney, Michael F.; Burkhard, George F.; McGehee, Michael D.; Djurovich, Peter I.; Thompson, Mark E.

    2013-01-01

    Fullerenes are currently the most popular electron-acceptor material used in organic photovoltaics (OPVs) due to their superior properties, such as good electron conductivity and efficient charge separation at the donor/acceptor interface. However, low absorptivity in the visible spectral region is a significant drawback of fullerenes. In this study, we have designed a zinc chlorodipyrrin derivative (ZCl) that absorbs strongly in the visible region (450-600 nm) with an optical density 7-fold higher than a C60 film. ZCl efficiently transfers absorbed photoenergy to C60 in mixed films. Application of ZCl as an energy sensitizer in OPV devices leads to an increase in the photocurrent from the acceptor layer, without changing the other device characteristics, i.e., open circuit voltage and fill factor. For example, C 60-based OPVs with and without the sensitizer give 4.03 and 3.05 mA/cm2, respectively, while both have VOC = 0.88 V and FF = 0.44. Our ZCl sensitization approach improves the absorbance of the electron-acceptor layer while still utilizing the beneficial characteristics of C60 in OPVs. © 2013 American Chemical Society.

  9. Preparation and Preliminary Dielectric Characterization of Structured C60-Thiol-Ene Polymer Nanocomposites Assembled Using the Thiol-Ene Click Reaction

    Directory of Open Access Journals (Sweden)

    Hanaa M. Ahmed

    2015-11-01

    Full Text Available Fullerene-containing materials have the ability to store and release electrical energy. Therefore, fullerenes may ultimately find use in high-voltage equipment devices or as super capacitors for high electric energy storage due to this ease of manipulating their excellent dielectric properties and their high volume resistivity. A series of structured fullerene (C60 polymer nanocomposites were assembled using the thiol-ene click reaction, between alkyl thiols and allyl functionalized C60 derivatives. The resulting high-density C60-urethane-thiol-ene (C60-Thiol-Ene networks possessed excellent mechanical properties. These novel networks were characterized using standard techniques, including infrared spectroscopy (FTIR, differential scanning calorimetry (DSC, dynamic mechanical analysis (DMA, and thermal gravimetric analysis (TGA. The dielectric spectra for the prepared samples were determined over a broad frequency range at room temperature using a broadband dielectric spectrometer and a semiconductor characterization system. The changes in thermo-mechanical and electrical properties of these novel fullerene-thiol-ene composite films were measured as a function of the C60 content, and samples characterized by high dielectric permittivity and low dielectric loss were produced. In this process, variations in chemical composition of the networks were correlated to performance characteristics.

  10. The effect of water on the stability of C60 fullerene nanowhiskers

    International Nuclear Information System (INIS)

    Miyazawa, Kun’ichi; Hotta, Kayoko

    2011-01-01

    The morphology of C 60 precipitates synthesized by using isopropyl alcohol (IPA) added with water was investigated in order to know the effect of water on the growth of C 60 nanowhiskers (C 60 NWs) in C 60 –toluene–IPA solution systems. The stability of C 60 NWs decreased and granular crystals of C 60 were formed in the solutions when IPA added with an excess amount of water was used in the liquid–liquid interfacial precipitation method. The C 60 NWs were found to be destabilized with time in the solutions added with water. The C 60 NWs dried in air showed similar Raman profiles irrespective of the use of IPA with and without water addition. The Raman profiles of granular C 60 single crystals showed the base lines much flatter than those of C 60 NWs, indicating that C 60 NWs possess a disordered crystal structure. By optimizing the growth condition, short C 60 NWs with aspect ratios ranging from 3 to 10 and an average length of about 1.8 μm were successfully fabricated. The short C 60 NWs are expected to be applicable for electrodes of organic thick film solar cells.

  11. On the Stability of Fullerene C60 in Aqueous Medium

    Czech Academy of Sciences Publication Activity Database

    Gál, Miroslav; Kolivoška, Viliam; Kavan, Ladislav; Kocábová, Jana; Pospíšil, Lubomír; Hromadová, Magdaléna; Zukalová, Markéta; Sokolová, Romana; Kielar, F.

    2012-01-01

    Roč. 20, č. 8 (2012), s. 737-742 ISSN 1536-383X R&D Projects: GA ČR GP203/09/P502; GA ČR GA203/09/1607; GA ČR GA203/08/1157; GA ČR GA203/09/0705; GA AV ČR IAA400400804; GA AV ČR KAN200100801 Institutional support: RVO:61388955 Keywords : fullerene s * AFM * dispersion Subject RIV: CG - Electrochemistry Impact factor: 0.764, year: 2012

  12. Effects of aqueous stable fullerene nanocrystals (nC60) on the food conversion from Daphnia magna to Danio rerio in a simplified freshwater food chain.

    Science.gov (United States)

    Tao, Xianji; Li, Cuilan; Zhang, Bo; He, Yiliang

    2016-02-01

    Understanding the nanomaterial potential to the food conversion of two food chain levels is important in the ecosystem assessment as manufactured nanomaterials are being released into the environment. In this investigation, the food conversion from Daphnia magna (D. magna) (prey) to Danio rerio (D. rerio) (predator) was used as the study object of aqueous stable fullerene nanocrystals (nC60). Accumulated nC60 of D. magna was determined as the nominal initial exposure concentration for D. rerio. The results of 21-d dietary exposure experiment demonstrate that nC60 in D. magna decreased the body weight growths and condition factors of D. rerio, and reduced the food conversion ratio by 20% (from D. magna to D. rerio). Further, the experiments present that nC60 decrease three digestive enzymes activities of trypsinase, lipase, and amylase by 30, 29, and 55% in vivo, and by 60, 90, and 42% in vitro, respectively. Both in vivo and in vitro experiments indicated that nC60 was involved with the decrements of digestive enzymes activities. These decrements in digestive enzymes activities may be due to the deactivation caused by the adsorption of nC60 particles onto the surface or active center of digestive enzymes. Sum up, these results not only describe the nC60 deleterious effects on the food conversion from D. magna to D. rerio, but also provide some information regarding a probable food conversion inhibition mechanism of nC60. Copyright © 2015 Elsevier Ltd. All rights reserved.

  13. The H{sub 60}Si{sub 6}C{sub 54} heterofullerene as high-capacity hydrogen storage medium

    Energy Technology Data Exchange (ETDEWEB)

    Yong, Yongliang, E-mail: ylyong@haust.edu.cn [College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003 (China); Department of Physics, Zhejiang University, Hangzhou 310027 (China); Zhou, Qingxiao; Li, Xiaohong; Lv, Shijie [College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003 (China)

    2016-07-15

    With the great success in Si atoms doped C{sub 60} fullerene and the well-established methods for synthesis of hydrogenated carbon fullerenes, this leads naturally to wonder whether Si-doped fullerenes are possible for special applications such as hydrogen storage. Here by using first-principles calculations, we design a novel high-capacity hydrogen storage material, H{sub 60}Si{sub 6}C{sub 54} heterofullerene, and confirm its geometric stability. It is found that the H{sub 60}Si{sub 6}C{sub 54} heterofullerene has a large HOMO-LUMO gap and a high symmetry, indicating it is high chemically stable. Further, our finite temperature simulations indicate that the H{sub 60}Si{sub 6}C{sub 54} heterofullerene is thermally stable at 300 K. H{sub 2} molecules would enter into the cage from the Si-hexagon ring because of lower energy barrier. Through our calculation, a maximum of 21 H{sub 2} molecules can be stored inside the H{sub 60}Si{sub 6}C{sub 54} cage in molecular form, leading to a gravimetric density of 11.11 wt% for 21H{sub 2}@H{sub 60}Si{sub 6}C{sub 54} system, which suggests that the hydrogenated Si{sub 6}C{sub 54} heterofullerene could be suitable as a high-capacity hydrogen storage material.

  14. Boron hydride analogues of the fullerenes

    International Nuclear Information System (INIS)

    Quong, A.A.; Pederson, M.R.; Broughton, J.Q.

    1994-01-01

    The BH moiety is isoelectronic with C. We have studied the stability of the (BH) 60 analogue of the C 60 fullerene as well as the dual-structure (BH) 32 icosahedron, both of them being putative structures, by performing local-density-functional electronic calculations. To aid in our analysis, we have also studied other homologues of these systems. We find that the latter, i.e., the dual structure, is the more stable although the former is as stable as one of the latter's lower homologues. Boron hydrides, it seems, naturally form the dual structures used in algorithmic optimization of complex fullerene systems. Fully relaxed geometries are reported as well as electron affinities and effective Hubbard U parameters. These systems form very stable anions and we conclude that a search for BH analogues of the C 60 alkali-metal supeconductors might prove very fruitful

  15. Recent progresses in application of fullerenes in cosmetics.

    Science.gov (United States)

    Lens, Marko

    2011-08-01

    Cosmetic industry is a fast growing industry with the continuous development of new active ingredients for skin care products. Fullerene C(60) and its derivates have been subject of intensive research in the last few years. Fullerenes display a wide range of different biological activities. Strong antioxidant capacities and effective quenching radical oxygen species (ROS) made fullerenes suitable active compounds in the formulation of skin care products. Published evidence on biological activities of fullerenes relevant for their application in cosmetics use and examples of published patents are presented. Recent trends in the use of fullerenes in topical formulations and patents are reviewed. Future investigations covering application of fullerenes in skin care are discussed.

  16. Natural convection in nano-fluids: Are the thermophoresis and Brownian motion effects significant in nano-fluid heat transfer enhancement?

    International Nuclear Information System (INIS)

    Haddad, Zoubida; Abu-Nada, Eiyad; Oztop, Hakan F.; Mataoui, Amina

    2012-01-01

    Natural convection heat transfer and fluid flow of CuO-Water nano-fluids is studied using the Rayleigh-Benard problem. A two component non-homogenous equilibrium model is used for the nano-fluid that incorporates the effects of Brownian motion and thermophoresis. Variable thermal conductivity and variable viscosity are taken into account in this work. Finite volume method is used to solve governing equations. Results are presented by streamlines, isotherms, nano-particle distribution, local and mean Nusselt numbers and nano-particle profiles at top and bottom side. Comparison of two cases as absence of Brownian and thermophoresis effects and presence of Brownian and thermophoresis effects showed that higher heat transfer is formed with the presence of Brownian and thermophoresis effect. In general, by considering the role of thermophoresis and Brownian motion, an enhancement in heat transfer is observed at any volume fraction of nano-particles. However, the enhancement is more pronounced at low volume fraction of nano-particles and the heat transfer decreases by increasing nano-particle volume fraction. On the other hand, by neglecting the role of thermophoresis and Brownian motion, deterioration in heat transfer is observed and this deterioration elevates by increasing the volume fraction of nano-particles. (authors)

  17. The radioprotective effects of carboxy fullerene C3 on AHH-1 cell

    International Nuclear Information System (INIS)

    Shan, Husheng; Cai, Jianming; Huang, Yuecheng; Cui, Jianguo; Liu, Hanchen; Sun, Ding; Zhao, Fang; Dong, Junru; Li, Bailong

    2008-01-01

    Purpose: To investigate the radioprotective effects of carboxy fullerene C 3 on AHH-1 cell and it's prospective as a novel radioprotectant. Materials and Methods: Carboxy fullerene C 3 was prepared by chemical synthesis and trypan blue rejection test was performed to detect its cytotoxicity to AHH-1 cell. Then different concentration of C 3 was used to treat AHH-1 cells after radiated with 60 Coγ ray. Annexin-V/PI staining and flow cytometry assay were applied to assess the cell proliferation and apoptosis after irradiation. Results: C 3 showed little toxicity to AHH-1 cells with little change of trypan blue rejection rate during the drug concentration range 0-400 mg/L (P>0.05). We found in this study C 3 had good radioprotective effects to AHH-1 cell radiated with 1-8 Gy γ-ray. When the concentration was 10 mg/L, C 3 showed protection effects to AHH-1 cell irradiated with 4 Gy γ -ray, which was enhanced with increase of C 3 concentration. When the final concentration reached 200-400 mg/L, the cell survival rate after irradiation was similar to that of non-irradiated control cells(P >0.05). And the irradiation induced apoptosis and death rate were significantly lower than that of single radiation group cells(P 3 were time-dependant, and the best protection effects were observed when the C 3 was administered before irradiation (0-24 h). Conclusion: Carboxy fullerene C 3 has good radioprotective effects to AHH-1 cell, which is dose-dependent, and the higher concentration of C 3 is, the better protective effects it shows. In the effective drug concentration range of this study, C 3 do little harm on the survival rate of AHH-1 cell, which suggest that C 3 as a novel promising radioprotectant deserve to be further investigated. (author)

  18. Electronic structure of single- and multiple-shell carbon fullerenes

    International Nuclear Information System (INIS)

    Lin, Y.; Nori, F.

    1994-01-01

    We study the electronic states of giant single-shell and the recently discovered nested multiple-shell carbon fullerenes within the tight-binding approximation. We use two different approaches, one based on iterations and the other on symmetry, to obtain the π-state energy spectra of large fullerene cages: C 240 , C 540 , C 960 , C 1500 , C 2160 , and C 2940 . Our iteration technique reduces the size of the problem by more than one order of magnitude (factors of ∼12 and 20), while the symmetry-based approach reduces it by a factor of 10. We also find formulas for the highest occupied and lowest unoccupied molecular orbital energies of C 60n 2 fullerenes as a function of n, demonstrating a tendency towards a metallic regime for increasing n. For multiple-shell fullerenes, we analytically obtain the eigenvalues of the intershell interaction

  19. Chironomus riparius exposure to fullerene-contaminated sediment results in oxidative stress and may impact life cycle parameters

    International Nuclear Information System (INIS)

    Waissi, G.C.; Bold, S.; Pakarinen, K.; Akkanen, J.; Leppänen, M.T.; Petersen, E.J.; Kukkonen, J.V.K.

    2017-01-01

    Highlights: • FullerenesC_6_0 were tested to C. riparius with acute and chronic exposures. • The rapid uptake of fullerenes by C. riparius observed after an acute experiment. • Oxidative stress was localized in tissues under microvilli layer. - Abstract: A key component of understanding the potential environmental risks of fullerenes (C_6_0) is their potential effects on benthic invertebrates. Using the sediment dwelling invertebrate Chironomus riparius we explored the effects of acute (12 h and 24 h) and chronic (10 d, 15 d, and 28 d) exposures of sediment associated fullerenes. The aims of this study were to assess the impact of exposure to C_6_0 in the sediment top layer ((0.025, 0.18 and 0.48) C_6_0 mg/cm"2) on larval growth, oxidative stress and emergence rates and to quantify larval body burdens in similarly exposed organisms. Oxidative stress localization was observed in the tissues next to the microvilli and exoskeleton through a method for identifying oxidative stress reactions generated by reactive oxygen species. Rapid intake of fullerenes was shown in acute experiments, whereas body residues decreased after chronic exposure. Transmission electron microscopy analysis revealed oxidative damage and structural changes in cells located between the lipid droplets and next to the microvilli layer in fullerene exposed samples. Fullerene associated sediments also caused changes in the emergence rate of males and females, suggesting that the cellular interactions described above or other effects from the fullerenes may influence reproduction rates.

  20. Fullerenes doped with metal halides

    International Nuclear Information System (INIS)

    Martin, T.P.; Heinebrodt, M.; Naeher, U.; Goehlich, H.; Lange, T.; Schaber, H.

    1993-01-01

    The cage-like structure of fullerenes is a challenge to every experimental to put something inside - to dope the fullerenes. In fact, the research team that first identified C 60 as a football-like molecule quickly succeeded in trapping metal atoms inside and in shrinking the cage around this atom by photofragmentation. In this paper we report the results of ''shrink-wrapping'' the fullerenes around metal halide molecules. Of special interest is the critical size (the minimum number of carbon atoms) that can still enclose the dopant. A rough model for the space available inside a carbon cage gives good agreement with the measured shrinking limits. (author). 8 refs, 6 figs

  1. Fullerenes, nanotubes, onions and related carbon structures

    Energy Technology Data Exchange (ETDEWEB)

    Rao, C N.R.; Seshadri, Ram; Govindaraj, A; Sen, Rahul [Solid State and Structural Chemistry Unit, CSIR Centre of Excellence in Chemistry and Materials Research Centre, Indian Institute of Science, Bangalore (India)

    1995-12-01

    Fullerenes, containing five- and six-membered carbon rings, of which C{sub 6}0 and C{sub 7}0 are the prominent members, exhibit phase transitions associated with orientational ordering. When C{sub 6}0 is suitably doped with electrons, it shows novel superconducting and magnetic properties. We review these and other properties of fullerenes in bulk or in film form along with the preparative and structural aspects. Carbon nanotubes and onions (hyperfullerenes) are the other forms of carbon whose material properties have aroused considerable interest. Besides discussing these new forms of carbon, we briefly introduce other possible forms, such as those involving five-, six- and seven-membered rings and hybrids between diamond and graphite

  2. Processing of C60 thin films by Matrix-Assisted Pulsed Laser Evaporation (MAPLE)

    DEFF Research Database (Denmark)

    Canulescu, Stela; Schou, Jørgen; Fæster, Søren

    2011-01-01

    Thin films of fullerenes (C60) were deposited onto silicon using matrix-assisted pulsed laser evaporation (MAPLE). The deposition was carried out from a frozen homogeneous dilute solution of C60 in anisole (0.67 wt%), and over a broad range of laser fluences, from 0.15 J/cm2 up to 3.9 J/cm2. MAPLE...

  3. Experimental study on CHF characteristics of water-TiO2 nano-fluids

    International Nuclear Information System (INIS)

    Kim, Hyung Dae; Kim Moo Hwan; Kim, Jeong Bae

    2006-01-01

    CHF characteristics of nano-fluids were investigated with different volumetric concentrations of TiO 2 nanoparticles. Pool boiling experiments indicated that the application of nano-fluids, instead of pure water, as a cooling liquid significantly increased the CHF. SEM (Scanning Electron Microscope) observations subsequent to the pool boiling experiments revealed that nanoparticles were coated on the heating surface during pool boiling of nano-fluids. In order to investigate the roles of nanoparticles in CHF enhancement of nano-fluids, pool boiling experiments were performed using (a) a nanoparticle-coated heater, prepared by pool boiling of nano-fluids, immersed in pure water and (b) a nanoparticle-coated heater immersed in nano-fluids. The results demonstrated two different roles of nanoparticles in CHF enhancement using nano-fluids: the effect of nanoparticles coated on the heater surface and the effect of nanoparticles suspended in nano-fluids

  4. An analytical method for determination of fullerenes and functionalized fullerenes in soils with high performance liquid chromatography and UV detection

    International Nuclear Information System (INIS)

    Carboni, Andrea; Emke, Erik; Parsons, John R.; Kalbitz, Karsten; Voogt, Pim de

    2014-01-01

    Graphical abstract: -- Highlights: •A total of eight fullerenes can be analyzed in a single run with HPLC-UV. •The method allows the analysis of fullerenes in soil at relatively low concentrations. •The method developed is robust, highly reproducible and relatively efficient. •The method can be applied to the study of the environmental fate and toxicology of fullerenes. -- Abstract: Fullerenes are carbon-based nanomaterials expected to play a major role in emerging nanotechnology and produced at an increasing rate for industrial and household applications. In the last decade a number of novel compounds (i.e. fullerene derivatives) is being introduced into the market and specific analytical methods are needed for analytical purposes as well as environmental and safety issues. In the present work eight fullerenes (C60 and C70) and functionalized fullerenes (C60 and C70 exohedral-derivatives) were selected and a novel liquid chromatographic method was developed for their analysis with UV absorption as a method of detection. The resulting HPLC-UV method is the first one suitable for the analysis of all eight compounds. This method was applied for the analysis of fullerenes added to clayish, sandy and loess top-soils at concentrations of 20, 10 and 5 μg kg −1 and extracted with a combination of sonication and shaking extraction. The analytical method limits of detection (LoD) and limits of quantification (LoQ) were in the range of 6–10 μg L −1 and 15–24 μg L −1 respectively for the analytical solutions. The extraction from soil was highly reproducible with recoveries ranging from 47 ± 5 to 71 ± 4% whereas LoD and LoQ for all soils tested were of 3 μg kg −1 and 10 μg kg −1 respectively. No significant difference in the extraction performance was observed depending of the different soil matrices and between the different concentrations. The developed method can be applied for the study of the fate and toxicity of fullerenes in complex matrices

  5. UV/Vis spectroscopy of C60 embedded in water ice

    DEFF Research Database (Denmark)

    Cuylle, Steven; Linnartz, Harold; Thrower, John

    2012-01-01

    Electronic solid state spectra are recorded for C60 embedded in 40 K water ice using broad band direct absorption spectroscopy, and assigned with reference to existing matrix data. The results are interesting in view of the recent gas phase detection of fullerenes in the interstellar medium...

  6. Nitrogen-doped fullerene as a potential catalyst for hydrogen fuel cells.

    Science.gov (United States)

    Gao, Feng; Zhao, Guang-Lin; Yang, Shizhong; Spivey, James J

    2013-03-06

    We examine the possibility of nitrogen-doped C60 fullerene (N-C60) as a cathode catalyst for hydrogen fuel cells. We use first-principles spin-polarized density functional theory calculations to simulate the electrocatalytic reactions on N-C60. The first-principles results show that an O2 molecule can be adsorbed and partially reduced on the N-C complex sites (Pauling sites) of N-C60 without any activation barrier. Through a direct pathway, the partially reduced O2 can further react with H(+) and additional electrons and complete the water formation reaction (WFR) with no activation energy barrier. In the indirect pathway, reduced O2 reacts with H(+) and additional electrons to form H2O molecules through a transition state (TS) with a small activation barrier (0.22-0.37 eV). From an intermediate state to a TS, H(+) can obtain a kinetic energy of ∼0.95-3.68 eV, due to the Coulomb electric interaction, and easily overcome the activation energy barrier during the WFR. The full catalytic reaction cycles can be completed energetically, and N-C60 fullerene recovers to its original structure for the next catalytic reaction cycle. N-C60 fullerene is a potential cathode catalyst for hydrogen fuel cells.

  7. Mono- and polyadducts of C60 with anthracenes by Diels-Alder-reactions

    International Nuclear Information System (INIS)

    Duarte-Ruiz, A.

    2000-09-01

    This work describes the synthesis and characterization of seven new mono-adducts of 9-methylanthracene, 9,10-dimethylanthracene, 9-bromoanthracene. 2,3,6,7-tetramethylanthracene, 1-methylanthracene, 2,6-di-tert-butylanthracen, as well as 2-methylanthracene to fullerene C60 in solution at r.t. by means of [4+2] Diels-Alder reactions. It could be shown that the mono-adducts with 9-methylanthracene, 9,10-dimethylanthracene, and 1-methylanthracene form the corresponding antipodal bis-adduct 'trans-1' on heating the solid to 180 o C. Furthermore the functionalization of fullerene C60 anthracene mono-adduct (C60C14H10) with anthracene through [4+2] Diels-Alder reactions was investigated which made it possible to separate and to characterize the five possible bis-adducts ('trans-1', 'trans-2', 'trans-3', 'trans-4', and 'e') that can form when the second anthracene adds either 'trans' to the opposite hemisphere (compared to the first addition of anthracene) or to an equatorial position. An exact identification of the bis-adducts 'trans-2' and 'trans-4' could only be acquired with spectroscopic methods, fortunately the bis-adducts 'trans-4', 'trans-3', and 'e' could also be examined by x-ray, thus all five could be fully characterized. No bis-adducts on the same hemisphere ('cis') were found. UV/VIS-spectra of the bis-adducts opened up the possibility to identify other [4+2] Diels-Alder products in the future. It has been noticed that the eluation sequence of the bis-adducts ('trans-1' before 'trans-2' before 'trans-4' before 'trans-3' before 'e') doesn't strictly correlate with the dipole moments. Furthermore six new tris-adducts ('t4t4t2', 't3t3t3', 't3t3t4', 'et3t2', 'et3t4', and 'eee') and one tetra-adduct ('eeet3') were separated and characterized. The tris-adduct 't3t3t3' was additionally characterized by x-ray which showed that the crystal contains only one enatiomer. All bis- and tris-adducts form the antipodal bis-adduct 'trans-1' on heating to 180 o C for 10 min

  8. C-60 as a Faraday cage

    OpenAIRE

    Delaney, Paul; Greer, J.C.

    2004-01-01

    Endohedral fullerenes have been proposed for a number of technological uses, for example, as a nanoscale switch, memory bit and as qubits for quantum computation. For these technology applications, it is important to know the ease with which the endohedral atom can be manipulated using an applied electric field. We find that the Buckminsterfullerene (C-60) acts effectively as a small Faraday cage, with only 25% of the field penetrating the interior of the molecule. Thus influencing the atom i...

  9. C60 and Sc3N@C80(TMB-PPO derivatives as constituents of singlet oxygen generating, thiol-ene polymer nanocomposites

    Directory of Open Access Journals (Sweden)

    Ashli R. Toles

    2016-07-01

    Full Text Available Numerous functionalization methods have been employed to increase the solubility, and therefore, the processability of fullerenes in composite structures, and of these radical addition reactions continue to be an important methodology. C60 and Sc3N@C80 derivatives were prepared via radical addition of the photodecomposition products from the commercial photoinitiator TMB-PPO, yielding C60(TMB-PPO5 and Sc3N@C80(TMB-PPO3 as preferred soluble derivatives obtained in high yields. Characterization of the mixture of isomers using standard techniques suggests an overall 1PPO:6TMB ratio of addends, reflecting the increased reactivity of the carbon radical. Although, a higher percentage of PPO is observed in the Sc3N@C80(TMB-PPO3 population, perhaps due to reverse electronic requirements of the substrate. Visually dispersed thiol-ene nanocomposites with low extractables were prepared using two monomer compositions (PETMP:TTT and TMPMP:TMPDE with increasing fullerene derivative loading to probe network structure-property relationships. Thermal stability of the derivatives and the resulting networks decreased with increased functionality and at high fullerene loadings, respectively. TMPMP:TMPDE composite networks show well-dispersed derivatives via TEM imaging, and increasing Tg’s with fullerene loading, as expected for the incorporation of a more rigid network component. PETMP:TTT composites show phase separation in TEM, which is supported by the observed Tg’s. Singlet oxygen generation of the derivatives decreases with increased functionality; however, this is compensated for by the tremendous increase in solubility in organic solvents and miscibility with monomers. Most importantly, singlet oxygen generation from the composites increased with fullerene derivative loading, with good photostability of the networks.

  10. Chironomus riparius exposure to fullerene-contaminated sediment results in oxidative stress and may impact life cycle parameters

    Energy Technology Data Exchange (ETDEWEB)

    Waissi, G.C., E-mail: greta.waissi@uef.fi [Department of Environmental and Biological Sciences, University of Eastern Finland, Joensuu (Finland); Bold, S. [GEOMAR Helmholtz Centre of Ocean for Research Kiel (Germany); Pakarinen, K.; Akkanen, J. [Department of Environmental and Biological Sciences, University of Eastern Finland, Joensuu (Finland); Leppänen, M.T. [Finnish Environment Institute, Jyväskylä (Finland); Petersen, E.J. [Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, MD (United States); Kukkonen, J.V.K. [University of Jyväskylä, Department of Biological and Environmental Science, Jyväskylä (Finland)

    2017-01-15

    Highlights: • FullerenesC{sub 60} were tested to C. riparius with acute and chronic exposures. • The rapid uptake of fullerenes by C. riparius observed after an acute experiment. • Oxidative stress was localized in tissues under microvilli layer. - Abstract: A key component of understanding the potential environmental risks of fullerenes (C{sub 60}) is their potential effects on benthic invertebrates. Using the sediment dwelling invertebrate Chironomus riparius we explored the effects of acute (12 h and 24 h) and chronic (10 d, 15 d, and 28 d) exposures of sediment associated fullerenes. The aims of this study were to assess the impact of exposure to C{sub 60} in the sediment top layer ((0.025, 0.18 and 0.48) C{sub 60} mg/cm{sup 2}) on larval growth, oxidative stress and emergence rates and to quantify larval body burdens in similarly exposed organisms. Oxidative stress localization was observed in the tissues next to the microvilli and exoskeleton through a method for identifying oxidative stress reactions generated by reactive oxygen species. Rapid intake of fullerenes was shown in acute experiments, whereas body residues decreased after chronic exposure. Transmission electron microscopy analysis revealed oxidative damage and structural changes in cells located between the lipid droplets and next to the microvilli layer in fullerene exposed samples. Fullerene associated sediments also caused changes in the emergence rate of males and females, suggesting that the cellular interactions described above or other effects from the fullerenes may influence reproduction rates.

  11. Precise Orientation of a Single C60 Molecule on the Tip of a Scanning Probe Microscope

    Science.gov (United States)

    Chiutu, C.; Sweetman, A. M.; Lakin, A. J.; Stannard, A.; Jarvis, S.; Kantorovich, L.; Dunn, J. L.; Moriarty, P.

    2012-06-01

    We show that the precise orientation of a C60 molecule which terminates the tip of a scanning probe microscope can be determined with atomic precision from submolecular contrast images of the fullerene cage. A comparison of experimental scanning tunneling microscopy data with images simulated using computationally inexpensive Hückel theory provides a robust method of identifying molecular rotation and tilt at the end of the probe microscope tip. Noncontact atomic force microscopy resolves the atoms of the C60 cage closest to the surface for a range of molecular orientations at tip-sample separations where the molecule-substrate interaction potential is weakly attractive. Measurements of the C60C60 pair potential acquired using a fullerene-terminated tip are in excellent agreement with theoretical predictions based on a pairwise summation of the van der Waals interactions between C atoms in each cage, i.e., the Girifalco potential [L. Girifalco, J. Phys. Chem. 95, 5370 (1991)JPCHAX0022-365410.1021/j100167a002].

  12. Photophysics of fullerenes: Thermionic emission

    International Nuclear Information System (INIS)

    Compton, R.N.; Tuinman, A.A.; Huang, J.

    1996-01-01

    Multiphoton ionization of fullerenes using long-pulse length lasers occurs mainly through vibrational autoionization. In many cases the laser ionization can be described as thermionic in analogy to the boiling off of electrons from a filament. Thermionic emission manifests itself as a delayed emission of electrons following pulsed laser excitation. Klots has employed quasiequilibrium theory to calculate rate constants for thermionic emission from fullerenes which seem to quantitatively account for the observed delayed emission times and the measured electron energy distributions. The theory of Klots also accounts for the thermionic emission of C 60 excited by a low power CW Argon Ion laser. Recently Klots and Compton have reviewed the evidence for thermionic emission from small aggregates where mention was also made of experiments designed to determine the effects of externally applied electric fields on thermionic emission rates. The authors have measured the fullerene ion intensity as a function of the applied electric field and normalized this signal to that produced by single photon ionization of an atom in order to correct for all collection efficiency artifacts. The increase in fullerene ion signal relative to that of Cs + is attributed to field enhanced thermionic emission. From the slope of the Schottky plot they obtain a temperature of approximately 1,000 K. This temperature is comparable to but smaller than that estimated from measurements of the electron kinetic energies. This result for field enhanced thermionic emission is discussed further by Klots and Compton. Thermionic emission from neutral clusters has long been known for autodetachment from highly excited negative ions. Similarly, electron attachment to C 60 in the energy range from 8 to 12 eV results in C 60 anions with lifetimes in the range of microseconds. Quasiequilibrium theory (QET) calculations are in reasonable accord with these measurements

  13. Photophysics of fullerenes: Thermionic emission

    Energy Technology Data Exchange (ETDEWEB)

    Compton, R.N. [Univ. of Tennessee, Knoxville, TN (United States)]|[Oak Ridge National Lab., TN (United States); Tuinman, A.A. [Univ. of Tennessee, Knoxville, TN (United States); Huang, J. [Ames Lab., IA (United States)

    1996-09-01

    Multiphoton ionization of fullerenes using long-pulse length lasers occurs mainly through vibrational autoionization. In many cases the laser ionization can be described as thermionic in analogy to the boiling off of electrons from a filament. Thermionic emission manifests itself as a delayed emission of electrons following pulsed laser excitation. Klots has employed quasiequilibrium theory to calculate rate constants for thermionic emission from fullerenes which seem to quantitatively account for the observed delayed emission times and the measured electron energy distributions. The theory of Klots also accounts for the thermionic emission of C{sub 60} excited by a low power CW Argon Ion laser. Recently Klots and Compton have reviewed the evidence for thermionic emission from small aggregates where mention was also made of experiments designed to determine the effects of externally applied electric fields on thermionic emission rates. The authors have measured the fullerene ion intensity as a function of the applied electric field and normalized this signal to that produced by single photon ionization of an atom in order to correct for all collection efficiency artifacts. The increase in fullerene ion signal relative to that of Cs{sup +} is attributed to field enhanced thermionic emission. From the slope of the Schottky plot they obtain a temperature of approximately 1,000 K. This temperature is comparable to but smaller than that estimated from measurements of the electron kinetic energies. This result for field enhanced thermionic emission is discussed further by Klots and Compton. Thermionic emission from neutral clusters has long been known for autodetachment from highly excited negative ions. Similarly, electron attachment to C{sub 60} in the energy range from 8 to 12 eV results in C{sub 60} anions with lifetimes in the range of microseconds. Quasiequilibrium theory (QET) calculations are in reasonable accord with these measurements.

  14. Inner-shell near-threshold photoionization of A-C60 endohedral atoms

    International Nuclear Information System (INIS)

    Baltenkov, Arkadiy S.; Dolmatov, Valery K.; Manson, Steven T.

    2002-01-01

    Photoelectron angular distributions and total photoionization cross sections of near-threshold 1s photoionization of Li from the oriented-in-space endohedral Li-C 60 fullerene are investigated within the framework of our recently developed photoionization theory of multicenter formations. Both at-the-center and off-the-center endohedral Li are considered, and off-the-center effects are shown to be of extreme importance, in contrast to the conventional wisdom. Multiple-scattering effects on the outgoing photoelectron are included and found to influence the photoionization spectra strongly, e.g., decreasing the cross section by more than an order of magnitude in certain cases, as compared to the situation when such effects are neglected. Diffraction resonances in the photoionization cross section of the endohedral Li atom are found as a result of the multicenter nature of the C 60 surrounding cage, and these are compared with the results of other empirical and ab initio theories. Since there is nothing particularly special about Li 1s with respect to photoionization, the trends uncovered in this paper should qualitatively apply to near-threshold inner-shell ns photoionization spectra of virtually any endohedral atom A from any A-C 60 endohedral fullerene formation

  15. Electronic properties of fullerenes

    Energy Technology Data Exchange (ETDEWEB)

    Kuzmany, H [ed.; Vienna Univ. (Austria). Inst. fuer Festkoerperphysik; Fink, J [ed.; Kernforschungszentrum Karlsruhe GmbH (Germany). Inst. fuer Nukleare Festkoerperphysik; Mehring, M [ed.; Stuttgart Univ. (Germany). Physikalisches Teilinstitut 2; Roth, S [ed.; Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany)

    1993-01-01

    Since 1991, research in the field of organic carbon materials has developed at a rapid pace due to the advent of the fullerenes and related materials. These forms of carbon are considered as a missing link between the previously discussed electroactive polymers and the oxidic superconductors. It was therefore challenging to select this topic for an international winter school in Kirchberg. Although still in its infancy, research on the physics and chemistry of fullerenes and related compounds has already led to a wealth of results, which was reflected in the wide range of topics covered and the numerous discussions which emerged at the meeting. For C[sub 60] itself, preparation methods and crystal growth techniques continue to evolve, while the understanding of the electronic and structural properties of its solid state continues to pose challenges to experimental and theoretical physicists. The ever-expanding range of higher fullerens and related materials, such as nanotubes and onions, poses a daunting but exciting task for researchers. For synthetic chemists, fullerenes represent the basis of a whole new range of synthetic compounds. The prospect of a periodic table of endohedral fullerene complexes has been discussed, and exohedrally complexed metal-fullerenes have already attracted the attention of physicists. The first endohedral materials are now available. (orig.)

  16. Electronic properties of fullerenes

    International Nuclear Information System (INIS)

    Kuzmany, H.

    1993-01-01

    Since 1991, research in the field of organic carbon materials has developed at a rapid pace due to the advent of the fullerenes and related materials. These forms of carbon are considered as a missing link between the previously discussed electroactive polymers and the oxidic superconductors. It was therefore challenging to select this topic for an international winter school in Kirchberg. Although still in its infancy, research on the physics and chemistry of fullerenes and related compounds has already led to a wealth of results, which was reflected in the wide range of topics covered and the numerous discussions which emerged at the meeting. For C 60 itself, preparation methods and crystal growth techniques continue to evolve, while the understanding of the electronic and structural properties of its solid state continues to pose challenges to experimental and theoretical physicists. The ever-expanding range of higher fullerens and related materials, such as nanotubes and onions, poses a daunting but exciting task for researchers. For synthetic chemists, fullerenes represent the basis of a whole new range of synthetic compounds. The prospect of a periodic table of endohedral fullerene complexes has been discussed, and exohedrally complexed metal-fullerenes have already attracted the attention of physicists. The first endohedral materials are now available. (orig.)

  17. Polymer membranes modified by fullerene C-60 for pervaporation of organic mixtures

    Czech Academy of Sciences Publication Activity Database

    Polotskaya, G. A.; Penkova, A. V.; Pientka, Zbyněk; Toikka, A. M.

    2010-01-01

    Roč. 14, 1-3 (2010), s. 83-88 ISSN 1944-3994. [PERMEA 2009. Prague, 07.06.2009-11.06.2009] R&D Projects: GA ČR GA104/09/1165 Institutional research plan: CEZ:AV0Z40500505 Keywords : pervaporation * fullerene -containing membranes * poly(phenylene oxide) Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 0.752, year: 2010

  18. Search for fullerenes in stone meteorites

    Science.gov (United States)

    Oester, M. Y.; Kuechl, D.; Sipiera, P. P.; Welch, C. J.

    1994-07-01

    The possibility of identifying fullerenes in stony meteorites became apparent from a paper given by Radicati de Brozolo. In this paper it was reported that fullerenes were present in the debris resulting from a collision between a micrometeoroid and an orbiting satellite. This fact generated sufficient curiosity to initiate a search for the presence of fullerenes in various stone meteorites. In the present study seven ordinary chondrites (al-Ghanim L6 (find), Dimmitt H4 (find), Lazbuddie LL5 (find), New Concord H5 (fall), Silverton H4 (find), Springlake L6 (find), and Umbarger L3/6 (find)). Four carbonaceous chondrites (ALH 83100 C2 (find), ALH 83108 C30 (find), Allende CV3 (fall), and Murchison CM2 (fall), and one achondrite (Monticello How (find)) were analyzed for the presence of fullerenes. The analytical procedure employed was as follows: 100 mg of meteorite was ground up with a mortar and pestle; 10 mL of toluene was then added and the mixture was refluxed for 90 min; this mixture was then filtered through a short column of silica; a 50 microliter sample was then analyzed by high pressure liquid chromatography (HPLC) using a Buckyclutcher I column with a mobile phase consisting of equal volumes of toluene and hexane at a flow rate of 1.00 mg per minute, with detection at 330 and 600 nm. Three of the meteorites, Allende, Murchison, and al-Ghanim, gave HPLC traces containing peaks with similar retention times to the HPLC trace of an authentic fullerene C60. However, further analysis using an HPLC instrument equipped with a diode-array detector failed to confirm any of the substances detected in the three meteorites as C60. Additional analyses will be conducted to identify what the HPLC traces actually represent.

  19. Electronic structure and optical properties of solid C60

    International Nuclear Information System (INIS)

    Mattesini, M.; Ahuja, R.; Sa, L.; Hugosson, H.W.; Johansson, B.; Eriksson, O.

    2009-01-01

    The electronic structure and the optical properties of face-centered-cubic C 60 have been investigated by using an all-electron full-potential method. Our ab initio results show that the imaginary dielectric function for high-energy values looks very similar to that of graphite, revealing close electronic structure similarities between the two systems. We have also identified the origin of different peaks in the dielectric function of fullerene by means of the calculated electronic density of states. The computed optical spectrum compares fairly well with the available experimental data for the Vis-UV absorption spectrum of solid C 60 .

  20. Fullerene nanostructures, monolayers and thin films

    International Nuclear Information System (INIS)

    Cotier, B.N.

    2000-10-01

    The interaction of submonolayer, monolayer and multilayer coverages of C 60 with the Ag/Si(111)-(√3x√3)R30 deg. (√3Ag/Si) and Si(111)-7x7 surfaces has been investigated using atomic force microscopy (AFM), photoelectron spectroscopy (PES) and ultra high vacuum scanning tunneling microscopy (UHV-STM). It is shown that it is possible to preserve the √3Ag/Si surface, normally corrupted by exposure to air, in ambient conditions when immersed beneath a few layers of C 60 molecules. Upon removal of the fullerene layers in the UHV-STM some corruption is observed which is linked to the morphology of the fullerene film (defined by the nature of the interaction of C 60 with √3Ag/Si). This technique opens up the possibility of performing experiments on the clean √3Ag/Si surface outside of UHV conditions. With the discovery of techniques whereby structures may be formed that are composed of only a few atoms/molecules, there is a need to perform electrical measurements in order to probe the fascinating properties of these 'nano-scale' devices. Using AFM, PES and STM evaporated metals and ion implantation have been investigated as materials for use in forming sub-micron scale contacts to nanostructures. It is found that ion implantation is a more promising approach after studying the response to annealing of treated surfaces. Electrical measurements between open/short circuited contacts and through Ag films clearly demonstrate the validity of the method, further confirmed by a PES study which probes the chemical nature of the near surface region of ion-implanted samples. Attempts have been made to form nanostructure templates between sub-micron scale contacts as a possible precursor to forming nanostructures. The bonding state of C 60 molecules on the Si(111)-7x7 surface has been in dispute for many years. To properly understand the system a comprehensive AFM, PES and STM study has been performed. PES results indicate covalent bond formation, with the number of bonds

  1. Energy-level alignment at interfaces between manganese phthalocyanine and C60

    Directory of Open Access Journals (Sweden)

    Daniel Waas

    2017-04-01

    Full Text Available We have used photoelectron spectroscopy to determine the energy-level alignment at organic heterojunctions made of manganese phthalocyanine (MnPc and the fullerene C60. We show that this energy-level alignment depends upon the preparation sequence, which is explained by different molecular orientations. Moreover, our results demonstrate that MnPc/C60 interfaces are hardly suited for application in organic photovoltaic devices, since the energy difference of the two lowest unoccupied molecular orbitals (LUMOs is rather small.

  2. Role of four-membered rings in C32 fullerene stability and mechanisms of generalized Stone-Wales transformation: a density functional theory investigation.

    Science.gov (United States)

    Wang, Weiwei; Dang, Jingshuang; Zhao, Xiang

    2011-08-28

    Density functional theory (DFT) methods have been applied to study C(32) fullerenes built from four-, five-, and six-membered rings. The relative energies of pure C(32) fullerenes have been evaluated to locate three most stable structures, 32:D(4d) with two squares, 1:D(3) without square and 5:C(s) with one square. Structural analysis reveals that there is a rearrangement pathway between the lowest energy classical isomer 1:D(3) and the lowest energy non-classical isomer 32:D(4d), and 5:C(s) behaves just as an intermediate between them. The kinetic processes of generalized Stone-Wales transformation (GSWT) with four-membered rings have been explored and two distinct reaction mechanisms are determined by all the transition states and intrinsic reaction coordinates with PBE1PBE/6-31G(d) approach for the first time. One mechanism is the concerted reaction with a rotating dimer closed to the cage surface and another is the stepwise reaction with a carbene-like sp(3) structure, whereas the latter is sorted into two paths based on four-membered ring vanishing before or after the formation of the carbene-like structure. It is indicated that there is no absolute preference for any mechanism, which depends on the adaptability of different reactants on the diverse mechanisms. Furthermore, it's found that the interconversion process with the participation of squares is more reactive than the rearrangement between C(60)_I(h) and C(60)_C(2v), implying some potential importance of non-classical small fullerenes in the fullerene isomerization.

  3. GTC/CanariCam Mid-IR Imaging of the Fullerene-rich Planetary Nebula IC 418: Searching for the Spatial Distribution of Fullerene-like Molecules

    Science.gov (United States)

    Díaz-Luis, J. J.; García-Hernández, D. A.; Manchado, A.; García-Lario, P.; Villaver, E.; García-Segura, G.

    2018-03-01

    We present seeing-limited narrow-band mid-IR GTC/CanariCam images of the spatially extended fullerene-containing planetary nebula (PN) IC 418. The narrow-band images cover the C60 fullerene band at 17.4 μm, the polycyclic aromatic hydrocarbon like (PAH-like) feature at 11.3 μm, the broad 9–13 μm feature, and their adjacent continua at 9.8 and 20.5 μm. We study the relative spatial distribution of these complex species, all detected in the Spitzer and Infrared Space Observatory spectra of IC 418, with the aim of getting observational constraints to the formation process of fullerenes in H-rich circumstellar environments. A similar ring-like extended structure is seen in all narrow-band filters, except in the dust continuum emission at 9.8 μm, which peaks closer to the central star. The continuum-subtracted images display a clear ring-like extended structure for the carrier of the broad 9–13 μm emission, while the spatial distribution of the (PAH-like) 11.3 μm emission is not so well defined. Interestingly, a residual C60 17.4 μm emission (at about 4σ from the sky background) is seen when subtracting the dust continuum emission at 20.5 μm. This residual C60 emission, if real, might have several interpretations, the most exciting being perhaps that other fullerene-based species like hydrogenated fullerenes with very low H-content may contribute to the observed 17.4 μm emission. We conclude that higher sensitivity mid-IR images and spatially resolved spectroscopic observations (especially in the Q-band) are necessary to get some clues about fullerene formation in PNe.

  4. Plasmon-plasmon coupling in nested fullerenes: photoexcitation of interlayer plasmonic cross modes

    International Nuclear Information System (INIS)

    McCune, Mathew A; De, Ruma; Chakraborty, Himadri S; Madjet, Mohamed E; Manson, Steven T

    2011-01-01

    Considering the photoionization of a two-layer fullerene-onion system, C 60 -C 240 , strong plasmonic couplings between the nested fullerenes are demonstrated. The resulting hybridization produces four cross-over plasmons generated from the bonding and antibonding mixing of excited charge clouds of individual fullerenes. This suggests the possibility of designing buckyonions exhibiting plasmon resonances with specified properties and may motivate future research to modify the resonances with encaged atoms, molecules or clusters. (fast track communication)

  5. Synthesis of C60(OH)18-20 in aqueous alkaline solution under O2-atmosphere

    International Nuclear Information System (INIS)

    Alves, Gustavo Catao; Ladeira, Luiz Orlando; Righi, Ariete; Krambrock, Klaus; Pinheiro, Mauricio Veloso B.; Calado, Hallen Daniel; Gil, Rossimiriam Pereira de Freitas

    2006-01-01

    In this work we report on an alternative synthesis of water-soluble fullerenes known as fullerols, aiming for biomedical applications. The synthesis is based on a process in which polyethylene glycol (PEG400) is used as phase-transfer catalyst between fullerene/benzene and aqueous NaOH solutions. The polyhydroxylation of the fullerenes occurs in the NaOH solution under a continuous flow of O 2 to enhance the reaction yield. The resulting compound was characterized with infrared spectroscopy, nuclear magnetic resonance, thermo-gravimetric analysis and optical absorption. The formation of C 60 (OH) 18-20 in high yields was confirmed. (author)

  6. Fullerenes, PAHs, Amino Acids and High Energy Astrophysics

    Directory of Open Access Journals (Sweden)

    Susana Iglesias-Groth

    2014-12-01

    Full Text Available We present theoretical, observational and laboratory work on the spectral properties of fullerenes and hydrogenated fullerenes. Fullerenes in its various forms (individual, endohedral, hydrogenated, etc. can contribute to the UV bump in the extinction curves measured in many lines of sight of the Galaxy. They can also produce a large number of absorption features in the optical and near infrared which could be associated with diffuse interstellar bands. We summarise recent laboratory work on the spectral characterisation of fullerenes and hydrogenated fullerenes (for a range of temperatures. The recent detection of mid-IR bands of fullerenes in various astrophysical environments (planetary nebulae, reflection nebulae provide additional evidence for a link between fullerene families and diffuse interstellar bands. We describe recent observational work on near IR bands of C60+ in a protoplanetary nebula which support fullerene formation during the post-AGB phase. We also report on the survival of fullerenes to irradiation by high energy particles and gamma photons and laboratory work to explore the chemical  reactions that take place when fullerenes are exposed to this radiations in the presence of water, ammonia and other molecules as a potential path to form amino acids.

  7. Interaction between poly(vinyl pyrrolidone) PVP and fullerene C60 at the interface in PVP-C60 nanofluids–A spectroscopic study

    Science.gov (United States)

    Behera, M.; Ram, S.

    2018-03-01

    Fourier transform infrared and Raman bands shows a discernible enhancement in band intensity of C–H stretching, C=O stretching, C–N stretching, C–H2 bending, and C–H2 in-plane bending in PVP molecules in the presence of C60 molecules. Amplification in intensity is ascribed to microscopic interactions results when a donation of nonbonding electron (n) occurs from a “>N–C=O” entity of PVP into a lowest unoccupied molecular orbital of the C60 molecule in PVP-C60 charge transfer (CT) complex. The C=O stretching band intensity (integrated) Vs C60 content plot exhibits a peak near a critical 13.9 μM C60 value owing to percolation effect. Light emission spectra show that even a small addition of 4.63 μM C60 able to suppress the band intensity by ~23% as a result of an energy loss. The integrated band intensity also decreases through a peak near 13.9 μM when plotted against the C60-content. In correlation to the vibration spectra, the maximum effect observed both in light emission and excitation spectra suggests a percolation effect in the CT complex. Exhibition of percolation threshold in C60-PVP donor-acceptor complex will be helpful in optimizing the photovoltaic properties vital for solar cell applications.

  8. C 60 as a chemical Faraday cage for three ferromagnetic Fe atoms

    Science.gov (United States)

    Gao, Guohua; Kang, Hong Seok

    2008-09-01

    Based on calculations using density functional theory, we show that C 60 can act as a chemical Faraday cage in which a highly magnetic metal cluster with a high chemical reactivity can be encapsulated. As an example, we find that C 60 can encapsulate a Fe 3 cluster, while it is much less likely to encapsulate a Fe 2 cluster. Spin multiplicity (=9) of the Fe 3@C 60 is very high, being comparable to that (=11) of a free Fe 3 cluster. Geometrically, the triangular plane of the cluster is perpendicular to a S6 axis of the fullerene.

  9. Photophysical and photochemical investigations of fullerene presence in amorphous hydrogenated carbon films

    Science.gov (United States)

    Chen, J. Q.; Meeker, D. L.; Barashkov, N. N.

    1997-07-01

    The plasma-enhanced chemical vapor deposition system was used to grow amorphous hydrogenated carbon films deposited on silicon substrates. Extracts of the films were obtained by treatment with boiling cyclohexane solvent. The absorption spectra of these extracts showed the existence of small quantities of fullerenes. Using the molar extinction coefficient of C60 in cyclohexane, the mass of fullerenes in the films was estimated to be about 0.019 mg. C60 induced fluorescence quenching of anthracene was also observed. Additional evidence for the presence of fullerenes was based on their capability to accelerate the photo-oxidation of anthracene through the generation of singlet oxygen with a high quantum yield under ultraviolet irradiation.

  10. C60 Recognition from Extended Tetrathiafulvalene Bis-acetylide Platinum(II) Complexes.

    Science.gov (United States)

    Bastien, Guillaume; Dron, Paul I; Vincent, Manon; Canevet, David; Allain, Magali; Goeb, Sébastien; Sallé, Marc

    2016-11-18

    The favorable spatial organization imposed by the square planar 4,4'-di(tert-butyl)-2,2'-bipyridine (dbbpy) platinum(II) complex associated with the electronic and shape complementarity of π-extended tetrathiafulvalene derivatives (exTTF) toward fullerenes is usefully exploited to construct molecular tweezers, which display good affinities for C 60 .

  11. Electronically excited C 2 from laser photodissociated C 60

    Science.gov (United States)

    Arepalli, S.; Scott, C. D.; Nikolaev, P.; Smalley, R. E.

    2000-03-01

    Spectral and transient emission measurements are made of radiation from products of laser excitation of buckminsterfullerene (C 60) vapor diluted in argon at 973 K. The principal radiation is from the Swan band system of C 2 and, at early times, also from a black-body continuum. Transient measurements indicate two characteristic periods of decay 2 and 50 μs long, with characteristic decay times of ˜0.3 and 5 μs, respectively. The first period is thought to be associated with decomposition and radiative cooling of C 60 molecules or nano-sized carbon particles and the second period continues with decomposition products of laser excited C 60, C 58, C 56, etc.

  12. The interactions of high-energy, highly-charged ions with fullerenes

    International Nuclear Information System (INIS)

    Ali, R.; Berry, H.G.; Cheng, S.

    1996-01-01

    In 1985, Robert Curl and Richard Smalley discovered a new form of carbon, the fullerene, C 60 , which consists of 60 carbon atoms in a closed cage resembling a soccer ball. In 1990, Kritschmer et al. were able to make macroscopic quantities of fullerenes. This has generated intense activity to study the properties of fullerenes. One area of research involves collisions between fullerenes and atoms, ions or electrons. In this paper we describe experiments involving interactions between fullerenes and highly charged ions in which the center-of-mass energies exceed those used in other work by several orders of magnitude. The high values of projectile velocity and charge state result in excitation and decay processes differing significantly from those seen in studies 3 at lower energies. Our results are discussed in terms of theoretical models analogous to those used in nuclear physics and this provides an interesting demonstration of the unity of physics

  13. Mechanism of plasma-arc formation of fullerenes from coal and related materials

    Energy Technology Data Exchange (ETDEWEB)

    Pang, L S.K.; Wilson, M A; Quezada, R A [CSIRO Petroleum, North Ryde (Australia); and others

    1996-12-31

    When an arc is struck across graphite or coal electrodes in a helium atmosphere several products are formed including soot containing fullerenes. The mechanism by which fullerenes and nanotubes are formed is not understood. At arc temperatures exceeding 3000{degrees}C, highly ordered fullerenes might be expected to be less stable than graphite, and hence fullerene production is believed to proceed in cooler regions at the edge of the arc. There is irrefutable evidence that [C{sub 60}]-fullerene grows in a plasma from atomic carbon vapour or equivalent. When {sup 13}C-labelled carbon powder is packed into the anode, the fullerenes as produced contain a statistical distribution of {sup 13}C atoms. This implies that graphite has split into small units, predominantly C{sub 1} or C{sub 2} in the plasma and these units are involved in fullerene formation. When coal or other organic materials are used in the anode, weaker bonds are present, which may break preferentially. As a result, larger fragments, other than C{sub 1} and C{sub 2} units can exist in the plasma. This paper demonstrates the existence of such larger fragments when various coals are used and this implies that fullerenes can be formed from larger units than C{sub 1} and C{sub 2}. The distribution of polycyclic hydrocarbons formed depends very much on the structure of the coal used for the arcing experiments. The distribution of the natural abundance of {sup 13}C/{sup 12}C ratios in the fullerene products further supports this evidence.

  14. Structure and properties of poly(methyl methacrylate) (PMMA)-fullerene (C60) nanocomposites

    Science.gov (United States)

    Kropka, Jamie; Green, Peter

    2006-03-01

    We examined the rheological and dynamical mechanical (DMA) properties of PMMA-C60 nanocomposite materials with relatively low concentrations of C60, 0.1-5wt%. Decreases of the glass transition temperature (Tg), ˜7 ^oC, were observed in samples with 0.5 and 1 wt% C60. The decreases in Tg are connected to decreases of the longest relaxation time measured for the system. The plateau modulus of the composites was enhanced relative to the homopolymer but did not increase monotonically with C60 concentration. The relative changes of the relaxation time, the plateau modulus and Tg cannot be explained by the Doi-Edwards model and appear to be connected to the distribution of the nanoparticles, as determined by electron microscopy.

  15. A zeta potential value determines the aggregate's size of penta-substituted [60]fullerene derivatives in aqueous suspension whereas positive charge is required for toxicity against bacterial cells.

    Science.gov (United States)

    Deryabin, Dmitry G; Efremova, Ludmila V; Vasilchenko, Alexey S; Saidakova, Evgeniya V; Sizova, Elena A; Troshin, Pavel A; Zhilenkov, Alexander V; Khakina, Ekaterina A; Khakina, Ekaterina E

    2015-08-08

    The cause-effect relationships between physicochemical properties of amphiphilic [60]fullerene derivatives and their toxicity against bacterial cells have not yet been clarified. In this study, we report how the differences in the chemical structure of organic addends in 10 originally synthesized penta-substituted [60]fullerene derivatives modulate their zeta potential and aggregate's size in salt-free and salt-added aqueous suspensions as well as how these physicochemical characteristics affect the bioenergetics of freshwater Escherichia coli and marine Photobacterium phosphoreum bacteria. Dynamic light scattering, laser Doppler micro-electrophoresis, agarose gel electrophoresis, atomic force microscopy, and bioluminescence inhibition assay were used to characterize the fullerene aggregation behavior in aqueous solution and their interaction with the bacterial cell surface, following zeta potential changes and toxic effects. Dynamic light scattering results indicated the formation of self-assembled [60]fullerene aggregates in aqueous suspensions. The measurement of the zeta potential of the particles revealed that they have different surface charges. The relationship between these physicochemical characteristics was presented as an exponential regression that correctly described the dependence of the aggregate's size of penta-substituted [60]fullerene derivatives in salt-free aqueous suspension from zeta potential value. The prevalence of DLVO-related effects was shown in salt-added aqueous suspension that decreased zeta potential values and affected the aggregation of [60]fullerene derivatives expressed differently for individual compounds. A bioluminescence inhibition assay demonstrated that the toxic effect of [60]fullerene derivatives against E. coli cells was strictly determined by their positive zeta potential charge value being weakened against P. phosphoreum cells in an aquatic system of high salinity. Atomic force microscopy data suggested that the

  16. Derivatization and diffusive motion of molecular fullerenes: Ab initio and atomistic simulations

    Energy Technology Data Exchange (ETDEWEB)

    Berdiyorov, G., E-mail: gberdiyorov@qf.org.qa; Tabet, N. [Qatar Environment and Energy Research Institute (QEERI), Hamad Ben Khalifa University (HBKU), Qatar Foundation, P.O. Box 5825, Doha (Qatar); Harrabi, K. [Department of Physics, King Fahd University of Petroleum and Minerals, 31261 Dhahran (Saudi Arabia); Mehmood, U.; Hussein, I. A. [Department of Chemical Engineering, King Fahd University of Petroleum and Minerals, 31261 Dharan (Saudi Arabia); Peeters, F. M. [Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen (Belgium); Zhang, J. [Department of Materials and London Centre for Nanotechnology, Imperial College London, SW7 2AZ London (United Kingdom); McLachlan, M. A. [Department of Materials and Centre for Plastic Electronics, Imperial College London, SW7 2AZ London (United Kingdom)

    2015-07-14

    Using first principles density functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of derivatization on the electronic and transport properties of C{sub 60} fullerene. As a typical example, we consider [6,6]-phenyl-C{sub 61}-butyric acid methyl ester (PCBM), which forms one of the most efficient organic photovoltaic materials in combination with electron donating polymers. Extra peaks are observed in the density of states (DOS) due to the formation of new electronic states localized at/near the attached molecule. Despite such peculiar behavior in the DOS of an isolated molecule, derivatization does not have a pronounced effect on the electronic transport properties of the fullerene molecular junctions. Both C{sub 60} and PCBM show the same response to finite voltage biasing with new features in the transmission spectrum due to voltage induced delocalization of some electronic states. We also study the diffusive motion of molecular fullerenes in ethanol solvent and inside poly(3-hexylthiophene) lamella using reactive molecular dynamics simulations. We found that the mobility of the fullerene reduces considerably due to derivatization; the diffusion coefficient of C{sub 60} is an order of magnitude larger than the one for PCBM.

  17. Reducing HAuCl4 by the C60 dianion: C60-directed self-assembly of gold nanoparticles into novel fullerene bound gold nanoassemblies

    International Nuclear Information System (INIS)

    Liu Wei; Gao Xiang

    2008-01-01

    The C 60 dianion is used to reduce tetrachloroauric acid (HAuCl 4 ) for the first time; three-dimensional C 60 bound gold (Au-C 60 ) nanoclusters are obtained from C 60 -directed self-assembly of gold nanoparticles due to the strong affinities of Au-C 60 and C 60 -C 60 . The process was monitored in situ by UV-vis-NIR spectroscopy. The resulting Au-C 60 nanoclusters were characterized using transmission electron microscopy (TEM), selected area electron diffraction (SAED), energy-dispersive spectroscopy (EDS), x-ray powder diffraction (XRD), x-ray photoelectron spectroscopy (XPS), and FT-IR and Raman spectroscopies. TEM demonstrates the formation of 3D nanonetwork aggregates, which are composed of discrete gold nanocores covered with a C 60 monolayer. The SAED and XRD patterns indicate that the gold nanocores inside the capped C 60 molecules belong to the face-centred cubic crystal structure, while the C 60 molecules are amorphous. The EDS and XPS measurements validate that the Au-C 60 nanoclusters contain only Au and C elements and Au 3+ is reduced to Au 0 . FT-IR spectroscopy shows the chemiadsorption of C 60 to the gold nanocores, while Raman spectroscopy demonstrates the electron transfer from the gold nanocores to the chemiadsorbed C 60 molecules. Au-C 60 nanoclusters embedded in tetraoctyl-n-ammonium bromide (TOAB) on glassy carbon electrodes (GCEs) have been fabricated and have shown stable and well-defined electrochemical responses in aqueous solution

  18. AC/DC electrical conduction and dielectric properties of PMMA/PVAc/C60 down-shifting nanocomposite films

    Science.gov (United States)

    El-Bashir, S. M.; Alwadai, N. M.; AlZayed, N.

    2018-02-01

    Polymer nanocomposite films were prepared by doping fullerene C60 in polymer blend composed of polymethacrylate/polyvinyl acetate blends (PMMA/PVAc) using solution cast technique. The films were characterized by differential scanning calorimeter (DSC), Transmission electron microscope (TEM), DC/AC electrical conductivity and dielectric measurements in the frequency range (100 Hz- 1 MHz). The glass transition temperature, Tg, was increased by increasing the concentration of fullerene C60; this property reflects the increase of thermal stability by increasing the nanofiller content. The DC and AC electrical conductivities were enhanced by increasing C60 concentration due to the electron hopping or tunneling between filled and empty localized states above Tg. The relaxation time was determined from the αβ -relaxations and found to be attenuated by increasing the temperature as a typical behavior of amorphous polymers. The calculated values of thermodynamic parameters revealed the increase of molecular stability by increasing the doping concentration; this feature supports the application of PMMA/PVAc/C60 nanocomposite films in a wide scale of solar energy conversion applications such as luminescent down-shifting (LDS) coatings for photovoltaic cells.

  19. Collisions of Oq+ with neutral C-60 : Charge transfer and fragmentation

    NARCIS (Netherlands)

    Schlatholter, T; Hoekstra, R; Morgenstern, R

    1998-01-01

    Fragmentation of C-60 fullerenes by collisions with multiply charged Oq+ ions (1 less than or equal to q less than or equal to 7) has been studied experimentally for Oq+ collision energies of 1.16 keV amu(-1) For high projectile charges the potential energy of the projectiles is mainly responsible

  20. CHF Enhancement in Flow Boiling using Al2O3 Nano-Fluid and Al2O3 Nano-Particle Deposited Tube

    International Nuclear Information System (INIS)

    Kim, Tae Il; Chun, T. H.; Chang, S. H.

    2010-01-01

    Nano-fluids are considered to have strong ability to enhance CHF. Most CHF experiments using nano-fluids were conducted in pool boiling conditions. However there are very few CHF experiments with nano-fluids in flow boiling condition. In the present study, flow boiling CHF experiments using bare round tube with Al 2 O 3 nano-fluid and Al 2 O 3 nano-particle deposited tube with DI water were conducted under atmospheric pressure. CHFs were enhanced up to ∼ 80% with Al 2 O 3 nano-fluid and CHFs with Al 2 O 3 nano-particle deposited tube were also enhanced up to ∼ 80%. Inner surface of test section tube were observed by SEM and AFM after CHF experiments

  1. Positron annihilation study of graphite, glassy carbon and C60/C70 fullerene

    International Nuclear Information System (INIS)

    Hasegawa, Masayuki; Kajino, Masahiro; Yamaguchi, Sadae; Iwata, Tadao; Kuramoto, Eiichi; Takenaka, Minoru.

    1992-01-01

    ACAR (Angular Correlation of Annihilation Radiation) and positron lifetime measurements have been made on, HOPG (Highly Oriented Pyrolytic Graphite), isotropic fine-grained graphite, glassy carbons and C 60 /C 70 powder. HOPG showed marked bimodality along the c-axis and anisotropy in ACAR momentum distribution, which stem from characteristic annihilation between 'interlayer' positrons and π-electrons in graphite. ACAR curves of the isotropic graphite and glassy carbons are even narrower than that of HOPG perpendicular to the c-axis. Positron lifetime of 420 and 390 - 480 psec, much longer than that of 221 psec in HOPG, were observed for the isotropic graphite and glassy carbons respectively, which are due to positron trapping in structural voids in them. Positron lifetime and ACAR width (FWHM) can be well correlated to void sizes (1.7 to 5.0 nm) of glassy carbons which have been determined by small angle neutron (SAN) scattering measurements. ACAR curves and positron lifetime of C 60 /C 70 powder agree well with those of glassy carbons. This shows that positron wave functions extend, as in the voids of glassy carbons, much wider than open spaces of the octahedral interstices of the face-centered cubic (FCC) structure of C 60 crystal and strongly suggests positron trapping in the 'soccer ball' vacancy. Possible positron states in the carbon materials are discussed with a simple model of void volume-trapping. Preliminary results on neutron irradiation damage in HOPG are also presented. (author)

  2. Multiscale simulation of water flow past a C540 fullerene

    DEFF Research Database (Denmark)

    Walther, Jens Honore; Praprotnik, Matej; Kotsalis, Evangelos M.

    2012-01-01

    We present a novel, three-dimensional, multiscale algorithm for simulations of water flow past a fullerene. We employ the Schwarz alternating overlapping domain method to couple molecular dynamics (MD) of liquid water around the C540 buckyball with a Lattice–Boltzmann (LB) description for the Nav......We present a novel, three-dimensional, multiscale algorithm for simulations of water flow past a fullerene. We employ the Schwarz alternating overlapping domain method to couple molecular dynamics (MD) of liquid water around the C540 buckyball with a Lattice–Boltzmann (LB) description...

  3. Cyclovoltammetric acetylcholinesterase activity assay after inhibition and subsequent reactivation by using a glassy carbon electrode modified with palladium nanorods composited with functionalized C60 fullerene

    International Nuclear Information System (INIS)

    Ye, Cui; Zhong, Xia; Chai, Yaqin; Yuan, Ruo; Wang, Min-Qiang

    2016-01-01

    A glassy carbon electrode (GCE) was modified with a nanocomposite consisting of tetraoctylammonium bromide (TOAB), C 60 fullerene, and palladium nanorods (PdNRs). The PdNRs were hydrothermally prepared and had a typical width of 20 ± 2 nm. The nanocomposite forms stable films on the GCE and exhibits a reversible redox pair for the C 60 /C 60 − system while rendering the surface to be positively charged. The modified GCE was applied to fabricate an electrochemical biosensor for detecting acetylcholinesterase (AChE) by measurement of the amount of thiocholine formed from acetylthiocholine, best at a working voltage of −0.19 V (vs. SCE). The detection scheme is based on (a) measurement of the activity of ethyl paraoxon-inhibited AChE, and (b) measurement of AChE activity after reactivation with pralidoxime (2-PAM). Compared to the conventional methods using acetylthiocholine as a substrate, the dual method presented here provides data on the AChE activity after inhibition and subsequent reactivation, thereby yielding credible data on reactivated enzyme activity. The linear analytical range for AChE activity extends from 2.5 U L −1 to 250 kU·L −1 , and the detection limit is 0.83 U L −1 . (author)

  4. Study of Two-Phase Heat Transfer in Nano-fluids for Nuclear Applications

    International Nuclear Information System (INIS)

    Kim, S.J.; Truong, B.; Buongiorno, J.; Hu, L.W.; Bang, I.C.

    2006-01-01

    Nano-fluids are engineered colloidal suspensions of nano-particles in a base fluid. We are investigating the two-phase heat transfer behavior of water-based nano-fluids, to evaluate their potential use in nuclear applications, including the PWR primary coolant and PWR and BWR safety systems. A simple pool boiling wire experiment shows that a significant increase in Critical Heat Flux (CHF) can be achieved at modest nano-particle concentrations. For example, the CHF increases by 50% in nano-fluids with alumina nano-particles at 0.001%v concentration. The CHF enhancement appears to correlate with the presence of a layer of nano-particles that builds up on the heated surface during nucleate boiling. A review of the prevalent Departure from Nucleate Boiling (DNB) theories suggests that an alteration of the nucleation site density (brought about by the nano-particle layer) could plausibly explain the CHF enhancement. (authors)

  5. Investigation of fullerene ions in crossed-beams experiments

    International Nuclear Information System (INIS)

    Hathiramani, D.; Scheier, P.; Braeuning, H.; Trassl, R.; Salzborn, E.; Presnyakov, L.P.; Narits, A.A.; Uskov, D.B.

    2003-01-01

    Employing the crossed-beams technique, we have studied the interaction of fullerene ions both with electrons and He 2+ -ions. Electron-impact ionization cross sections for C 60 q+ (q=1,2,3) have been measured at electron energies up to 1000 eV. Unusual features in shape and charge state dependence have been found, which are not observed for atomic ions. The evaporative loss of neutral C 2 fragments in collisions with electrons indicates the presence of two different mechanisms. In a first-ever ion-ion crossed-beams experiment involving fullerene ions a cross section of (1.05 ± 0.06) x 10 -15 cm 2 for charge transfer in the collision C 60 + + He 2+ at 117.2 keV center-of-mass energy has been obtained

  6. Exohedral M–C{sub 60} and M{sub 2}–C{sub 60} (M = Pt, Pd) systems as tunable-gap building blocks for nanoarchitecture and nanocatalysis

    Energy Technology Data Exchange (ETDEWEB)

    Özdamar, Burak; Boero, Mauro, E-mail: mauro.boero@ipcms.unistra.fr; Massobrio, Carlo; Felder-Flesch, Delphine; Le Roux, Sébastien, E-mail: sebastien.leroux@ipcms.unistra.fr [Institut de Physique et Chimie des Matériaux de Strasbourg, University of Strasbourg and CNRS, UMR 7504, 23 Rue du Loess, BP43, F-67034 Strasbourg (France)

    2015-09-21

    Transition metal–fullerenes complexes with metal atoms bound on the external surface of C{sub 60} are promising building blocks for next-generation fuel cells and catalysts. Yet, at variance with endohedral M@C{sub 60}, they have received a limited attention. By resorting to first principles simulations, we elucidate structural and electronic properties for the Pd–C{sub 60}, Pt–C{sub 60}, PtPd–C{sub 60}, Pd{sub 2}–C{sub 60}, and Pt{sub 2}–C{sub 60} complexes. The most stable structures feature the metal atom located above a high electron density site, namely, the π bond between two adjacent hexagons (π-66 bond). When two metal atoms are added, the most stable configuration is those in which metal atoms still stand on π-66 bonds but tends to clusterize. The electronic structure, rationalized in terms of localized Wannier functions, provides a clear picture of the underlying interactions responsible for the stability or instability of the complexes, showing a strict relationship between structure and electronic gap.

  7. Photodynamics of a constrained parachute-shaped fullerene-porphyrin dyad

    NARCIS (Netherlands)

    Schuster, D.I.; Cheng, P.; Wilson, S.R.; Prokhorenko, V.; Katterle, M.; Holzwarth, A.R.; Braslavsky, S.E.; Klihm, G.; Williams, R.M.

    1999-01-01

    The pronounced ability of fullerene C60 to act as an electron and energy acceptor has led to the synthesis of a large number of compounds in which C60 is covalently linked to photoactivatable groups which can serve as potential donors. Such compounds are of interest as model systems for

  8. Photophysical and photochemical investigations of fullerene presence in amorphous hydrogenated carbon films

    Energy Technology Data Exchange (ETDEWEB)

    Chen, J.Q.; Meeker, D.L. [The Physics Program, University of Texas at Dallas, Richardson, Texas 75083 (United States); Barashkov, N.N. [Department of Chemistry, University of Texas at Dallas, Richardson, Texas 75083 (United States)

    1997-07-01

    The plasma-enhanced chemical vapor deposition system was used to grow amorphous hydrogenated carbon films deposited on silicon substrates. Extracts of the films were obtained by treatment with boiling cyclohexane solvent. The absorption spectra of these extracts showed the existence of small quantities of fullerenes. Using the molar extinction coefficient of C{sub 60} in cyclohexane, the mass of fullerenes in the films was estimated to be about 0.019 mg. C{sub 60} induced fluorescence quenching of anthracene was also observed. Additional evidence for the presence of fullerenes was based on their capability to accelerate the photo-oxidation of anthracene through the generation of singlet oxygen with a high quantum yield under ultraviolet irradiation. {copyright} {ital 1997 American Institute of Physics.}

  9. A study on the CHF enhancement of pool boiling using nano-fluids

    International Nuclear Information System (INIS)

    Chang, Won Joon

    2009-02-01

    The understanding of CHF phenomenon and an accurate prediction of the CHF condition are important for safe and economic design of many heat transfer units including nuclear reactors, fossil fuel boilers, fusion reactors, electronic chips, etc. The phenomenon has been investigated extensively over the world since Nukiyama (1934) first characterized it. In particular, a large amount of significant work has been done during the last four decades with the development of water cooled nuclear reactors. The wettability of the heated surface under pool boiling of surfactant solutions and nano-fluids has been investigated. Tri-sodium phosphate (TSP, Na 3 PO 4 ) solutions and Aluminum oxide nano-fluids were prepared for experiments. Contact angles of pure water and the solutions on the quenched surface and fresh surface were measured. Surfaces deposited TSP and nano-particle could affect surface energy of the strips and enhance hydrophilicity of the surfaces. Several implications of the experimental results on the pool boiling CHF model and CHF enhancement using TSP and NF were discussed. A increase of CHF was observed with nano-fluid. The addition of nano-particle helped to increase the wettability by reducing the surface tension. This happens with the decrease in bubble diameter, breakup of bubbles and avoidance of bubble coalescence. CHF increase or decrease depends upon competition between high wettability and high instability. An optimum nano-fluid concentration is needed which must have high crystalline content. When the concentration reaches at a critical value, CHF will tend to a constant value. As the results of previous study, surface tension effect the results of CHF. And it is same to nano-fluids, because surface tension change the dynamics of mixture fluids at two phase and means the instability of thermal hydraulics. Contact angle which be in the limelight at recent research means wettability of heated surface. However, in case of nano-fluids, both are

  10. A large-scale association study for nanoparticle C60 uncovers mechanisms of nanotoxicity disrupting the native conformations of DNA/RNA.

    Science.gov (United States)

    Xu, Xue; Wang, Xia; Li, Yan; Wang, Yonghua; Yang, Ling

    2012-09-01

    Nano-scale particles have attracted a lot of attention for its potential use in medical studies, in particular for the diagnostic and therapeutic purposes. However, the toxicity and other side effects caused by the undesired interaction between nanoparticles and DNA/RNA are not clear. To address this problem, a model to evaluate the general rules governing how nanoparticles interact with DNA/RNA is demanded. Here by, use of an examination of 2254 native nucleotides with molecular dynamics simulation and thermodynamic analysis, we demonstrate how the DNA/RNA native structures are disrupted by the fullerene (C60) in a physiological condition. The nanoparticle was found to bind with the minor grooves of double-stranded DNA and trigger unwinding and disrupting of the DNA helix, which indicates C60 can potentially inhibit the DNA replication and induce potential side effects. In contrast to that of DNA, C60 only binds to the major grooves of RNA helix, which stabilizes the RNA structure or transforms the configuration from stretch to curl. This finding sheds new light on how C60 inhibits reverse transcription as HIV replicates. In addition, the binding of C60 stabilizes the structures of RNA riboswitch, indicating that C60 might regulate the gene expression. The binding energies of C60 with different genomic fragments varies in the range of -56 to -10 kcal mol(-1), which further verifies the role of nanoparticle in DNA/RNA damage. Our findings reveal a general mode by which C60 causes DNA/RNA damage or other toxic effects at a systematic level, suggesting it should be cautious to handle these nanomaterials in various medical applications.

  11. Characterization of the Structural, Mechanical, and Electronic Properties of Fullerene Mixtures: A Molecular Simulations Description

    KAUST Repository

    Tummala, Naga Rajesh

    2017-10-06

    We investigate mixtures of fullerenes and fullerene derivatives, the most commonly used electron accepting materials in organic solar cells, by using a combination of molecular dynamics and density functional theory methods. Our goal is to describe how mixing affects the molecular packing, mechanical properties, and electronic parameters (site energy disorder, electronic couplings) of interest for solar-cell applications. Specifically, we consider mixtures of: (i) C60 and C70; (ii) C60, C70, and C84, and (iii) PC61BM and PC71BM.

  12. Structural stability of C60 films under irradiation with swift heavy ions

    International Nuclear Information System (INIS)

    Jin Yunfan; Yao Cunfeng; Wang Zhiguang; Xie Erqing; Song Yin; Sun Youmei; Zhang Chonghong; Liu Jie; Duan Jinglai

    2005-01-01

    In order to investigate the structural stability of fullerene (C 60 ) under swift heavy ion irradiation, the irradiation experiments of thin C 60 films were performed with 22 MeV/amu Fe 56 ions delivered by HIRFL at Lanzhou in China. The irradiated C 60 films were analyzed by means of Raman scattering and Fourier transform infrared (FTIR) spectroscopes. The analysis results indicated that the damage cross-sections σ of the C 60 molecule deduced from the data of the Raman spectra are between 1.1 and 4.5 x 10 -14 cm 2 for the electronic energy loss from 3.5 to 8.7 keV/nm and electronic energy transfer dominates the damage process of C 60 films. The partial recovery of the damage in irradiated C 60 films at certain electronic energy loss is attributed to an annealing effect of strong electronic excitation

  13. Two-chamber configuration of the bio-nano ECRIS

    International Nuclear Information System (INIS)

    Uchida, T.; Minezaki, H.; Yoshida, Y.; Biri, S.; Racz, R.; Kitagawa, A.; Muramatsu, M.; Kato, Y.; Asaji, T.; Tanaka, K.

    2012-01-01

    We are studying the application of the electron cyclotron resonance ion source (ECRIS) for the new materials production on nano-scale. Our main target is the endohedral fullerenes. There are several promising approaches to produce the endohedral fullerenes using an ECRIS. One of them is the ion-ion collision reaction of fullerenes and aliens ions to be encapsulated in the mixture plasma of them. Another way is the shooting of ion beam into a pre-prepared fullerene layer. In this study, the new device configuration of the Bio-Nano ECRIS is reported which allows the application of both methods. The basic concept and the preliminary results using Ar gas and fullerenes plasmas are described. The paper is followed by the associated poster. (authors)

  14. Hydration kinetics study of class G oil-well cement and olivine nano-silica mixtures at 20–60 °C

    NARCIS (Netherlands)

    Quercia Bianchi, G.; Brouwers, H.J.H.; Sobolev, K.; Shah, S.P.

    2015-01-01

    In this study the heat evolution of standard density slurries (1.89 g/cm3) of Class G oil-well cement and olivine nano-silica additions (0.5–2.0 % bwoc), cured under different temperatures (20–60 °C) and atmospheric pressure, were examined by isothermal calorimetry. Under isothermal and isobaric

  15. The translocation of fullerenic nanoparticles into lysosome via the pathway of clathrin-mediated endocytosis

    International Nuclear Information System (INIS)

    Li Wei; Chen Chunying; Ye Chang; Zhao Yuliang; Chen Zhen; Meng Huan; Gao Yuxi; Yuan Hui; Xing Genmei; Zhao Feng; Chai Zhifang; Wei Taotao; Zhang Xujia; Yang Fuyu; Lao Fang; Han Dong; Tang Xianhua; Zhang Yingge

    2008-01-01

    Manufactured fullerene nanoparticles easily enter into cells and hence have been rapidly developed for biomedical uses. However, it is generally unknown which route the nanoparticles undergo when crossing cell membranes and where they localize to the intracellular compartments. Herein we have used both microscopic imaging and biological techniques to explore the processes of [C 60 (C(COOH) 2 ) 2 ] n nanoparticles across cellular membranes and their intracellular translocation in 3T3 L1 and RH-35 living cells. The fullerene nanoparticles are quickly internalized by the cells and then routed to the cytoplasm with punctate localization. Upon entering the cell, they are synchronized to lysosome-like vesicles. The [C 60 (C(COOH) 2 ) 2 ] n nanoparticles entering cells are mainly via endocytosis with time-, temperature- and energy-dependent manners. The cellular uptake of [C 60 (C(COOH) 2 ) 2 ] n nanoparticles was found to be clathrin-mediated but not caveolae-mediated endocytosis. The endocytosis mechanism and the subcellular target location provide key information for the better understanding and predicting of the biomedical function of fullerene nanoparticles inside cells

  16. Effects of carboxylic acids on nC60 aggregate formation

    International Nuclear Information System (INIS)

    Chang Xiaojun; Vikesland, Peter J.

    2009-01-01

    The discovery that negatively charged aggregates of C 60 fullerene (nC 60 ) are stable in water has raised concerns regarding the potential environmental and health effects of these aggregates. In this work, we show that nC 60 aggregates produced by extended mixing in the presence of environmentally relevant carboxylic acids (acetic acid, tartaric acid, citric acid) have surface charge and morphologic properties that differ from those produced by extended mixing in water alone. In general, aggregates formed in the presence of these acids have a more negative surface charge and are more homogeneous than those produced in water alone. Carboxylic acid identity, solution pH, and sodium ion concentration, which are all intricately coupled, play an important role in setting the measured surface charge. Comparisons between particle sizes determined by analysis of TEM images and those obtained by dynamic light scattering (DLS) indicate that DLS results require careful evaluation when used to describe nC 60 aggregates. - The effects of carboxylic acids on the formation of nC 60 aggregates are discussed

  17. Density functional study of the electronic structure of dye-functionalized fullerenes and their model donor-acceptor complexes containing P3HT

    International Nuclear Information System (INIS)

    Baruah, Tunna; Garnica, Amanda; Paggen, Marina; Basurto, Luis; Zope, Rajendra R.

    2016-01-01

    We study the electronic structure of C 60 fullerenes functionalized with a thiophene-diketo-pyrrolopyrrole-thiophene based chromophore using density functional theory combined with large polarized basis sets. As the attached chromophore has electron donor character, the functionalization of the fullerene leads to a donor-acceptor (DA) system. We examine in detail the effect of the linker and the addition site on the electronic structure of the functionalized fullerenes. We further study the electronic structure of these DA complexes with a focus on the charge transfer excitations. Finally, we examine the interface of the functionalized fullerenes with the widely used poly(3-hexylthiophene-2,5-diyl) (P3HT) donor. Our results show that all functionalized fullerenes with an exception of the C 60 -pyrrolidine [6,6], where the pyrrolidine is attached at a [6,6] site, have larger electron affinities relative to the pristine C 60 fullerene. We also estimate the quasi-particle gap, lowest charge transfer excitation energy, and the exciton binding energies of the functionalized fullerene-P3MT model systems. Results show that the exciton binding energies in these model complexes are slightly smaller compared to a similarly prepared phenyl-C 61 -butyric acid methyl ester (PCBM)-P3MT complex.

  18. Fullerene C70 as a p-type donor in organic photovoltaic cells

    International Nuclear Information System (INIS)

    Zhuang, Taojun; Wang, Xiao-Feng; Sano, Takeshi; Kido, Junji; Hong, Ziruo; Li, Gang; Yang, Yang

    2014-01-01

    Fullerenes and their derivatives have been widely used as n-type materials in organic transistor and photovoltaic devices. Though it is believed that they shall be ambipolar in nature, there have been few direct experimental proofs for that. In this work, fullerene C 70 , known as an efficient acceptor, has been employed as a p-type electron donor in conjunction with 1,4,5,8,9,11-hexaazatriphenylene hexacarbonitrile as an electron acceptor in planar-heterojunction (PHJ) organic photovoltaic (OPV) cells. High fill factors (FFs) of more than 0.70 were reliably achieved with the C 70 layer even up to 100 nm thick in PHJ cells, suggesting the superior potential of fullerene C 70 as the p-type donor in comparison to other conventional donor materials. The optimal efficiency of these unconventional PHJ cells was 2.83% with a short-circuit current of 5.33 mA/cm 2 , an open circuit voltage of 0.72 V, and a FF of 0.74. The results in this work unveil the potential of fullerene materials as donors in OPV devices, and provide alternative approaches towards future OPV applications.

  19. Self-organization processes in polysiloxane block copolymers, initiated by modifying fullerene additives

    Science.gov (United States)

    Voznyakovskii, A. P.; Kudoyarova, V. Kh.; Kudoyarov, M. F.; Patrova, M. Ya.

    2017-08-01

    Thin films of a polyblock polysiloxane copolymer and their composites with a modifying fullerene C60 additive are studied by atomic force microscopy, Rutherford backscattering, and neutron scattering. The data of atomic force microscopy show that with the addition of fullerene to the bulk of the polymer matrix, the initial relief of the film surface is leveled more, the larger the additive. This trend is associated with the processes of self-organization of rigid block sequences, which are initiated by the field effect of the surface of fullerene aggregates and lead to an increase in the number of their domains in the bulk of the polymer matrix. The data of Rutherford backscattering and neutron scattering indicate the formation of additional structures with a radius of 60 nm only in films containing fullerene, and their fraction increases with increasing fullerene concentration. A comparative analysis of the data of these methods has shown that such structures are, namely, the domains of a rigid block and are not formed by individual fullerene aggregates. The interrelation of the structure and mechanical properties of polymer films is considered.

  20. Buckminsterfullerene's (C60) octanol-water partition coefficient (Kow) and aqueous solubility.

    Science.gov (United States)

    Jafvert, Chad T; Kulkarni, Pradnya P

    2008-08-15

    To assess the risk and fate of fullerene C60 in the environment, its water solubility and partition coefficients in various systems are useful. In this study, the log Kow of C60 was measured to be 6.67, and the toluene-water partition coefficient was measured at log Ktw = 8.44. From these values and the respective solubilities of C60 in water-saturated octanol and water-saturated toluene, C60's aqueous solubility was calculated at 7.96 ng/L(1.11 x 10(-11) M) for the organic solvent-saturated aqueous phase. Additionally, the solubility of C60 was measured in mixtures of ethanol-water and tetrahydrofuran-water and modeled with Wohl's equation to confirm the accuracy of the calculated solubility value. Results of a generator column experiment strongly support the hypothesis that clusters form at aqueous concentrations below or near this calculated solubility. The Kow value is compared to those of other hydrophobic organic compounds, and bioconcentration factors for C60 were estimated on the basis of Kow.

  1. Characterization of boundary layer thickness of nano fluid ZrO_2 on natural convection process

    International Nuclear Information System (INIS)

    V-Indriati Sri Wardhani; Henky P Rahardjo

    2015-01-01

    Cooling system is highly influenced by the process of convection heat transfer from the heat source to the cooling fluid. The cooling fluid usually used conventional fluid such as water. Cooling system performance can be improved by using fluids other than water such as nano fluid that is made from a mixture of water and nano-sized particles. Researchers at BATAN Bandung have made nano fluid ZrO_2 from local materials, as well as experimental equipment for studying the thermohydraulic characteristics of nano fluid as the cooling fluid. In this study, thermohydraulic characteristics of nano fluid ZrO_2 are observed through experimentation. Nano fluid ZrO_2 is made from a mixture of water with ZrO_2 nano-sized particles of 10-7-10-9 nm whose concentration is 1 g/liter. This nano fluid is used as coolant in the cooling process of natural convection. The natural convection process depends on the temperature difference between heat source and the cooling fluid, which occur in the thermal boundary layer. Therefore it is necessary to study the thermal boundary layer thickness of nano fluid ZrO_2, which is also able to determine the local velocity. Experimentations are done with several variation of the heater power and then the temperature are measured at several horizontal points to see the distribution of the temperatures. The temperature distribution measurement results can be used to determine the boundary layer thickness and flow rate. It is obtained that thermal boundary layer thickness and velocity of nano fluid ZrO_2 is not much different from the conventional fluid water. (author)

  2. Optimizing Conditions for Ultrasound Extraction of Fullerenes from Coal Matrices

    Czech Academy of Sciences Publication Activity Database

    Vítek, P.; Jehlička, J.; Frank, Otakar; Hamplová, Věra; Pokorná, Zdeňka; Juha, Libor; Boháček, J.

    2009-01-01

    Roč. 17, č. 2 (2009), s. 109-122 ISSN 1536-383X R&D Projects: GA ČR GA205/07/0772; GA ČR GA205/03/1468 Institutional research plan: CEZ:AV0Z40400503; CEZ:AV0Z10100520 Keywords : fullerene C60 * Ultrasound -assisted extraction * Extraction yield * Fullerene decomposition Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.710, year: 2009

  3. Thermodynamics of TMPC/PSd/Fullerene Nanocomposites: SANS Study

    KAUST Repository

    Chua, Yang-Choo; Chan, Alice; Wong, Him-Cheng; Higgins, Julia S.; Cabral, João T.

    2010-01-01

    ) analysis demonstrate that 1-2 mass % of C60 fullerenes destabilizes a highly interacting mixture of poly(tetramethyl bisphenol A polycarbonate) and deuterated polystyrene (TMPC/PSd). We unequivocally corroborate these findings with time-resolved temperature

  4. Extraction of fullerenes from environmental matrices as affected by solvent characteristics and analyte concentration.

    Science.gov (United States)

    Place, Benjamin J; Kleber, Markus; Field, Jennifer A

    2013-03-01

    Fullerenes possess unique chemical properties that make the isolation of these compounds from heterogeneous environmental matrices difficult. For example, previous reports indicate that toluene-based extraction techniques vary in their ability to extract C60, especially from highly carbonaceous solid matrices. Here, we examined the effects of (i) solvent type (toluene alone versus an 80:20 v/v mixture of toluene and 1-methylnaphthalene) and (ii) analyte concentration on the extraction efficiency of an isotopically labeled surrogate compound, (13)C60. The toluene/1-methylnaphthalene mixture increased fullerene extraction efficiency from carbon lampblack by a factor of five, but was not significantly different from 100% toluene when applied to wood stove soot or montmorillonite. Recovery of the (13)C60 surrogate declined with decreasing analyte concentration. The usefulness of isotopically labeled surrogate is demonstrated and the study provides a quantitative assessment regarding the dependence of fullerene extraction efficiencies on the geochemical characteristics of solid matrices. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Stabilization of Si_60 Cage Structure: The Agony and the Ecstasy

    Science.gov (United States)

    Kawazoe, Y.; Sun, Q.; Wang, Q.; Rao, B. K.; Jena, P.

    2003-03-01

    The unique role of silicon in the micro-electronics industry has motivated many researchers to find ways to stabilize Si_60 with fullerene structure. In spite of numerous experimental attempts, synthesis of a theoretically predicted C_60-supported Si_60 cluster (C_60@Si_60) has not been possible. Using a state-of-the-art theoretical method, we provide the first answer for this long-standing contradiction between the experimental observation and the theoretical prediction. The flaws in earlier theoretical works are pointed out, and Si_60 is shown to be unstable in the fullerene structure either on its own or when supported on a C_60 fullerene (C_60@Si_60). On the other hand, we show that Si_60 cage can be stabilized by using magic clusters such as Al_12X (X = Si, Ge, Sn, Pb) as endohedral units, which have been identified in recent experiment as stable clusters and as suitable building blocks for cluster-assembled materials.

  6. Local Segmental Dynamics and Stresses in Polystyrene - C$_{60}$ Mixtures

    OpenAIRE

    Vogiatzis, Georgios G.; Theodorou, Doros N.

    2014-01-01

    The polymer dynamics of homogeneous C$_{60}$-polystyrene mixtures in the molten state are studied via molecular simulations using two interconnected levels of representation for polystyrene nanocomposites: (a) A coarse-grained representation, in which each polystyrene repeat unit is mapped into a single "superatom" and each fullerene is viewed as a spherical shell. Equilibration of coarse-grained polymer-nanoparticle systems at all length scales is achieved via connectivity-altering Monte Car...

  7. Structure and pervaporation properties of poly(phenylene-iso-phthalamide) membranes modified by Fullerene C-60

    Czech Academy of Sciences Publication Activity Database

    Penkova, A. V.; Polotskaya, G. A.; Toikka, A. M.; Trchová, Miroslava; Šlouf, Miroslav; Urbanová, Martina; Brus, Jiří; Brožová, Libuše; Pientka, Zbyněk

    2009-01-01

    Roč. 294, 6-7 (2009), s. 432-440 ISSN 1438-7492 Institutional research plan: CEZ:AV0Z40500505 Keywords : fullerene * methanol/cyclohexane mixture * modification Subject RIV: CD - Macromolecular Chemistry Impact factor: 1.742, year: 2009

  8. Fullerene and apoptosis

    Directory of Open Access Journals (Sweden)

    M. A. Orlova

    2013-01-01

    Full Text Available Fullerene derivatives superfamily attracts a serious attention as antiviral and anticancer agents and drug delivery carriers as well. A large number of such fullerene С60 derivatives obtained to date. However, there is an obvious deficit of information about causes and mechanisms of immediately and long-term consequences of their effects in vivo which is a true obstacle on the way leading to practical medical use of them. First, this concerns their impact on the proliferation, apoptosis and necrosis regulation. Fullerene nanoparticle functionalization type, their sizes and surface nanopathology are of great importance to further promoting of either cytoprotective or cytotoxic effects. This lecture provides modern concept analysis regarding fullerenes effects on apoptosis pathway in normal and tumor cells.

  9. Nano-materials for solar energy conversion

    International Nuclear Information System (INIS)

    Davenas, J.; Boiteux, G.; Ltaief, A.; Barlier, V.

    2006-01-01

    Nano-materials present an important development potential in the field of photovoltaic conversion in opening new outlooks in the reduction of the solar energy cost. The organic or hybrid solar cells principle is based on the electron-hole pairs dissociation, generated under solar radiation on a conjugated polymer, by chemical species acting as electrons acceptors. The two ways based on fullerenes dispersion or on TiO 2 particles in a semi-conductor polymer (MEH-PPV, PVK) are discussed. The acceptors concentration is high in order to allow the conduction of the electrons on a percolation way, the polymer providing the holes conduction. A new preparation method of the mixtures MEH-PPV/fullerenes based on the use of specific solvents has allowed to produce fullerenes having nano-metric sizes ranges. It has then been possible to decrease the fullerenes concentration allowing the dissociation and the transport of photoinduced charges. The way based on the in-situ generation of TiO 2 from an organometallic precursor has allowed to obtain dispersions of nano-metric inorganic particles. The optimization of the photovoltaic properties of these nano-composites requires a particular adjustment of their composition and size ranges leading to a better control of the synthesis processes. (O.M.)

  10. Static and Dynamic Energetic Disorders in the C 60 , PC 61 BM, C 70 , and PC 71 BM Fullerenes

    KAUST Repository

    Tummala, Naga Rajesh; Zheng, Zilong; Aziz, Saadullah G.; Coropceanu, Veaceslav; Bré das, Jean Luc

    2015-01-01

    We use a combination of molecular dynamics simulations and density functional theory calculations to investigate the energetic disorder in fullerene systems. We show that the energetic disorder evaluated from an ensemble average contains

  11. Quantum mechanics, group theory, and C60

    International Nuclear Information System (INIS)

    Rioux, F.

    1994-01-01

    The recent discovery of a new allotropic form of carbon and its production in macroscopic amounts has generated a tremendous amount of research activity in chemistry, physics, and material science. It has also provided educators with an exciting new vehicle for breathing fresh life into some old, well-established methods and principles. Recently, for example, Boo demonstrated the power of group theory in classifying existing and hypothetical fullerenes by their symmetries. In a similar spirit this note describes a model for the electronic structure of C 60 based on the most elementary principles of quantum mechanics and group theory

  12. Organic light-emitting devices with fullerene/aluminum composite anode

    International Nuclear Information System (INIS)

    Song, Q.L.; Li, C.M.; Wang, M.L.; Sun, X.Y.

    2008-01-01

    Our previous work demonstrates that fullerene/Aluminum (C 60 /Al) can be used as a composite anode in organic solar cells. In this work, we report that an organic light emitting devices (OLEDs) can be made with the C 60 /Al composite anode as well. The OLEDs show comparable current density and brightness to the traditional devices with the indium tin oxide anode

  13. The impact of electrostatic interactions on ultrafast charge transfer at Ag 29 nanoclusters–fullerene and CdTe quantum dots–fullerene interfaces

    KAUST Repository

    Ahmed, Ghada H.; Parida, Manas R.; Tosato, Alberto; AbdulHalim, Lina G.; Usman, Anwar; Alsulami, Qana; Banavoth, Murali; Alarousu, Erkki; Bakr, Osman; Mohammed, Omar F.

    2015-01-01

    investigate the electrostatic interactions between the positively charged fullerene derivative C60-(N,N dimethylpyrrolidinium iodide) (CF) employed as an efficient molecular acceptor and two different donor molecules: Ag29 nanoclusters (NCs) and CdTe quantum

  14. Program Fullerene

    DEFF Research Database (Denmark)

    Wirz, Lukas; Peter, Schwerdtfeger,; Avery, James Emil

    2013-01-01

    Fullerene (Version 4.4), is a general purpose open-source program that can generate any fullerene isomer, perform topological and graph theoretical analysis, as well as calculate a number of physical and chemical properties. The program creates symmetric planar drawings of the fullerene graph, an......-Fowler, and Brinkmann-Fowler vertex insertions. The program is written in standard Fortran and C++, and can easily be installed on a Linux or UNIX environment....

  15. Synthesis of endohedral iron-fullerenes by ion implantation

    International Nuclear Information System (INIS)

    Minezaki, H.; Ishihara, S.; Uchida, T.; Muramatsu, M.; Kitagawa, A.; Rácz, R.; Biri, S.; Asaji, T.; Kato, Y.; Yoshida, Y.

    2014-01-01

    In this paper, we discuss the results of our study of the synthesis of endohedral iron-fullerenes. A low energy Fe + ion beam was irradiated to C 60 thin film by using a deceleration system. Fe + -irradiated C 60 thin film was analyzed by high performance liquid chromatography and laser desorption/ ionization time-of-flight mass spectrometry. We investigated the performance of the deceleration system for using a Fe + beam with low energy. In addition, we attempted to isolate the synthesized material from a Fe + -irradiated C 60 thin film by high performance liquid chromatography

  16. The influence of oxygen adsorption on the NEXAFS and core-level XPS spectra of the C60 derivative PCBM

    International Nuclear Information System (INIS)

    Brumboiu, Iulia Emilia; Eriksson, Olle; Brena, Barbara; Ericsson, Leif; Hansson, Rickard; Moons, Ellen

    2015-01-01

    Fullerenes have been a main focus of scientific research since their discovery due to the interesting possible applications in various fields like organic photovoltaics (OPVs). In particular, the derivative [6,6]-phenyl-C 60 -butyric acid methyl ester (PCBM) is currently one of the most popular choices due to its higher solubility in organic solvents compared to unsubstituted C 60 . One of the central issues in the field of OPVs is device stability, since modules undergo deterioration (losses in efficiency, open circuit voltage, and short circuit current) during operation. In the case of fullerenes, several possibilities have been proposed, including dimerization, oxidation, and impurity related deterioration. We have studied by means of density functional theory the possibility of oxygen adsorption on the C 60 molecular moiety of PCBM. The aim is to provide guidelines for near edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectroscopy (XPS) measurements which can probe the presence of atomic or molecular oxygen on the fullerene cage. By analysing several configurations of PCBM with one or more adsorbed oxygen atoms, we show that a joint core level XPS and O1s NEXAFS investigation could be effectively used not only to confirm oxygen adsorption but also to pinpoint the bonding configuration and the nature of the adsorbate

  17. Electrochemical oxidation of sulfites by DWCNTs, MWCNTs, higher fullerenes and manganese

    Science.gov (United States)

    Uzun, Dzhamal; Pchelarov, George; Dimitrov, Ognian; Vassilev, Sasho; Obretenov, Willi; Petrov, Konstantin

    2018-03-01

    Different electrocatalysts were tested for oxidation of sulfites to sulfates, namely, manganese thin films deposited on fullerenes and carbon nanotubes. The results presented clearly show that electrodes containing HFs (higher fullerenes), DWCNTs (double-wall carbon nanotubes) and manganese acetate are effective catalysts in S/O2 fuel cells. HFs and DWCNTs have high catalytic activity and can be employed as standalone catalysts. Manganese was deposited on DWCNTs, HFs and fullerenes C60/C70 by a thermal process. The electrocatalysts were characterized by scanning electron microscopy (SEM) and X-ray diffraction (XRD). The electrochemical testing was carried out by plotting the E/V polarization curve. The polarization curves of the electrodes composed of pristine DWCNTs showed the lowest overpotentials.

  18. Self Assembly and Properties of C:WO3 Nano-Platelets and C:VO2/V2O5 Triangular Capsules Produced by Laser Solution Photolysis

    Directory of Open Access Journals (Sweden)

    Sideras-Haddad E

    2009-01-01

    Full Text Available Abstract Laser photolysis of WCl6 in ethanol and a specific mixture of V2O5 and VCl3 in ethanol lead to carbon modified vanadium and tungsten oxides with interesting properties. The presence of graphene’s aromatic rings (from the vibrational frequency of 1,600 cm−1 together with C–C bonding of carbon (from the Raman shift of 1,124 cm−1 present unique optical, vibrational, electronic and structural properties of the intended tungsten trioxide and vanadium dioxide materials. The morphology of these samples shows nano-platelets in WO x samples and, in VO x samples, encapsulated spherical quantum dots in conjunction with fullerenes of VO x . Conductivity studies revealed that the VO2/V2O5 nanostructures are more sensitive to Cl than to the presence of ethanol, whereas the C:WO3 nano-platelets are more sensitive to ethanol than atomic C.

  19. Formation and properties of electroactive fullerene based films with a covalently attached ferrocenyl redox probe

    International Nuclear Information System (INIS)

    Wysocka-Zolopa, Monika; Winkler, Krzysztof; Caballero, Ruben; Langa, Fernando

    2011-01-01

    Highlights: → Formation of redox active films of ferrocene derivatives of C 60 and palladium. → Fullerene moieties are covalently bonded to palladium atoms to form a polymeric network. → Electrochemical activity at both positive and negative potentials. → Charge transfer processes accompanied by transport of supporting electrolyte to and from the polymer layers. - Abstract: Redox active films have been produced via electrochemical reduction in a solution containing palladium(II) acetate and ferrocene derivatives of C 60 (Fc-C 60 and bis-Fc-C 60 ). In these films, fullerene moieties are covalently bonded to palladium atoms to form a polymeric network. Fc-C 60 /Pd and bis-Fc-C 60 /Pd films form uniform and relatively smooth layers on the electrode surface. These films are electrochemically active in both the positive and negative potential regions. At negative potentials, reduction of fullerene moiety takes place resulting in voltammetric behavior resembles typical of conducting polymers. In the positive potential range, oxidation of ferrocene is responsible for the formation of a sharp and symmetrical peak on the voltammograms. In this potential range, studied films behave as typical redox polymers. The charge associated with the oxidation process depends on the number of ferrocene units attached to the C 60 moiety. Oxidation and reduction of these redox active films are accompanied by transport of supporting electrolyte to and from the polymer layer. Films also show a higher permeability to anions than to cations.

  20. Potentiometric urea biosensor based on an immobilised fullerene-urease bio-conjugate.

    Science.gov (United States)

    Saeedfar, Kasra; Heng, Lee Yook; Ling, Tan Ling; Rezayi, Majid

    2013-12-06

    A novel method for the rapid modification of fullerene for subsequent enzyme attachment to create a potentiometric biosensor is presented. Urease was immobilized onto the modified fullerene nanomaterial. The modified fullerene-immobilized urease (C60-urease) bioconjugate has been confirmed to catalyze the hydrolysis of urea in solution. The biomaterial was then deposited on a screen-printed electrode containing a non-plasticized poly(n-butyl acrylate) (PnBA) membrane entrapped with a hydrogen ionophore. This pH-selective membrane is intended to function as a potentiometric urea biosensor with the deposition of C60-urease on the PnBA membrane. Various parameters for fullerene modification and urease immobilization were investigated. The optimal pH and concentration of the phosphate buffer for the urea biosensor were 7.0 and 0.5 mM, respectively. The linear response range of the biosensor was from 2.31 × 10-3 M to 8.28 × 10-5 M. The biosensor's sensitivity was 59.67 ± 0.91 mV/decade, which is close to the theoretical value. Common cations such as Na+, K+, Ca2+, Mg2+ and NH4+ showed no obvious interference with the urea biosensor's response. The use of a fullerene-urease bio-conjugate and an acrylic membrane with good adhesion prevented the leaching of urease enzyme and thus increased the stability of the urea biosensor for up to 140 days.

  1. Review of computational fluid dynamics (CFD) researches on nano fluid flow through micro channel

    Science.gov (United States)

    Dewangan, Satish Kumar

    2018-05-01

    Nanofluid is becoming a promising heat transfer fluids due to its improved thermo-physical properties and heat transfer performance. Micro channel heat transfer has potential application in the cooling high power density microchips in CPU system, micro power systems and many such miniature thermal systems which need advanced cooling capacity. Use of nanofluids enhances the effectiveness of t=scu systems. Computational Fluid Dynamics (CFD) is a very powerful tool in computational analysis of the various physical processes. It application to the situations of flow and heat transfer analysis of the nano fluids is catching up very fast. Present research paper gives a brief account of the methodology of the CFD and also summarizes its application on nano fluid and heat transfer for microchannel cases.

  2. Synthesis of C{sub 60}(OH){sub 18-20} in aqueous alkaline solution under O{sub 2}-atmosphere

    Energy Technology Data Exchange (ETDEWEB)

    Alves, Gustavo Catao; Ladeira, Luiz Orlando; Righi, Ariete; Krambrock, Klaus; Pinheiro, Mauricio Veloso B. [Minas Gerais Univ., Belo Horizonte, MG (Brazil). Dept. de Fisica; Calado, Hallen Daniel; Gil, Rossimiriam Pereira de Freitas [Minas Gerais Univ., Belo Horizonte, MG (Brazil). Dept. de Quimica]. E-mail: gustavo.catao@terra.com.br

    2006-09-15

    In this work we report on an alternative synthesis of water-soluble fullerenes known as fullerols, aiming for biomedical applications. The synthesis is based on a process in which polyethylene glycol (PEG400) is used as phase-transfer catalyst between fullerene/benzene and aqueous NaOH solutions. The polyhydroxylation of the fullerenes occurs in the NaOH solution under a continuous flow of O{sub 2} to enhance the reaction yield. The resulting compound was characterized with infrared spectroscopy, nuclear magnetic resonance, thermo-gravimetric analysis and optical absorption. The formation of C{sub 60}(OH){sub 18-20} in high yields was confirmed. (author)

  3. Effect of the structure distortion on the high photocatalytic performance of C{sub 60}/g-C{sub 3}N{sub 4} composite

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Xiaojuan; Li, Xinru; Li, Mengmeng; Ma, Xiangchao; Yu, Lin, E-mail: yu-lin@sdu.edu.cn; Dai, Ying, E-mail: daiy60@sina.com

    2017-08-31

    Highlights: • The adsorption of C{sub 60} can induce an irreversible structure distortion for g-C{sub 3}N{sub 4} from flat to wrinkle. • The structure distortion of g-C{sub 3}N{sub 4} plays a crucial role in enhancing photocatalytic performances. • Stability, optical absorption and band edge all have positive correlations with wrinkle degree for g-C{sub 3}N{sub 4} monolayers. - Abstract: C{sub 60}/g-C{sub 3}N{sub 4} composite was reported experimentally to be of high photocatalytic activity in degrading organics. To investigate the underlying mechanism of high photocatalytic performance, the structural and electronic properties of g-C{sub 3}N{sub 4} monolayers with adsorbing and removing fullerene C{sub 60} are studied by means of density functional theory calculations. After 25 possible configurations examination, it is found that C{sub 60} prefers to stay upon the “junction nitrogen” with the carbon atom of fullerene being nearest to monolayers. Correspondingly, a type-I band alignment appears. Our results further demonstrate that the adsorption of C{sub 60} can lead to an irreversible structure distortion for g-C{sub 3}N{sub 4} from flat to wrinkle, which plays a crucial role in improving photocatalytic performance other than the separation of carriers at interface due to the formation of type-II heterojunctions as previous report. Compared to flat one, the light absorption of wrinkled structure shows augmented, the valence band maximum shifts towards lower position along with a stronger photo-oxidation capability. Interestingly, the results indicate that the energy, light absorption and band edge all have a particular relationship with wrinkle degree. The work presented here can be helpful to understand the mechanism behind the better photocatalytic performance for C{sub 60} modified g-C{sub 3}N{sub 4}.

  4. Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration

    Energy Technology Data Exchange (ETDEWEB)

    Varanasi, S. R., E-mail: s.raovaranasi@uq.edu.au, E-mail: guskova@ipfdd.de; John, A. [Institut Theorie der Polymere, Leibniz-Institut für Polymerforschung Dresden e.V., Hohe Straße 6, Dresden D-01069 (Germany); Guskova, O. A., E-mail: s.raovaranasi@uq.edu.au, E-mail: guskova@ipfdd.de [Institut Theorie der Polymere, Leibniz-Institut für Polymerforschung Dresden e.V., Hohe Straße 6, Dresden D-01069 (Germany); Dresden Center for Computational Materials Science (DCMS), Technische Universität Dresden, Dresden D-01069 (Germany); Sommer, J.-U. [Institut Theorie der Polymere, Leibniz-Institut für Polymerforschung Dresden e.V., Hohe Straße 6, Dresden D-01069 (Germany); Dresden Center for Computational Materials Science (DCMS), Technische Universität Dresden, Dresden D-01069 (Germany); Institut für Theoretische Physik, Technische Universität Dresden, Zellescher Weg 17, Dresden D-01069 (Germany)

    2015-06-14

    Fullerene C{sub 60} sub-colloidal particle with diameter ∼1 nm represents a boundary case between small and large hydrophobic solutes on the length scale of hydrophobic hydration. In the present paper, a molecular dynamics simulation is performed to investigate this complex phenomenon for bare C{sub 60} fullerene and its amphiphilic/charged derivatives, so called shape amphiphiles. Since most of the unique properties of water originate from the pattern of hydrogen bond network and its dynamics, spatial, and orientational aspects of water in solvation shells around the solute surface having hydrophilic and hydrophobic regions are analyzed. Dynamical properties such as translational-rotational mobility, reorientational correlation and occupation time correlation functions of water molecules, and diffusion coefficients are also calculated. Slower dynamics of solvent molecules—water retardation—in the vicinity of the solutes is observed. Both the topological properties of hydrogen bond pattern and the “dangling” –OH groups that represent surface defects in water network are monitored. The fraction of such defect structures is increased near the hydrophobic cap of fullerenes. Some “dry” regions of C{sub 60} are observed which can be considered as signatures of surface dewetting. In an effort to provide molecular level insight into the thermodynamics of hydration, the free energy of solvation is determined for a family of fullerene particles using thermodynamic integration technique.

  5. Water around fullerene shape amphiphiles: A molecular dynamics simulation study of hydrophobic hydration

    International Nuclear Information System (INIS)

    Varanasi, S. R.; John, A.; Guskova, O. A.; Sommer, J.-U.

    2015-01-01

    Fullerene C 60 sub-colloidal particle with diameter ∼1 nm represents a boundary case between small and large hydrophobic solutes on the length scale of hydrophobic hydration. In the present paper, a molecular dynamics simulation is performed to investigate this complex phenomenon for bare C 60 fullerene and its amphiphilic/charged derivatives, so called shape amphiphiles. Since most of the unique properties of water originate from the pattern of hydrogen bond network and its dynamics, spatial, and orientational aspects of water in solvation shells around the solute surface having hydrophilic and hydrophobic regions are analyzed. Dynamical properties such as translational-rotational mobility, reorientational correlation and occupation time correlation functions of water molecules, and diffusion coefficients are also calculated. Slower dynamics of solvent molecules—water retardation—in the vicinity of the solutes is observed. Both the topological properties of hydrogen bond pattern and the “dangling” –OH groups that represent surface defects in water network are monitored. The fraction of such defect structures is increased near the hydrophobic cap of fullerenes. Some “dry” regions of C 60 are observed which can be considered as signatures of surface dewetting. In an effort to provide molecular level insight into the thermodynamics of hydration, the free energy of solvation is determined for a family of fullerene particles using thermodynamic integration technique

  6. Effects of fullerene (C60), multi-wall carbon nanotubes (MWCNT), single wall carbon nanotubes (SWCNT) and hydroxyl and carboxyl modified single wall carbon nanotubes on riverine microbial communities.

    Science.gov (United States)

    Lawrence, J R; Waiser, M J; Swerhone, G D W; Roy, J; Tumber, V; Paule, A; Hitchcock, A P; Dynes, J J; Korber, D R

    2016-05-01

    Commercial production of nanoparticles (NP) has created a need for research to support regulation of nanotechnology. In the current study, microbial biofilm communities were developed in rotating annular reactors during continuous exposure to 500 μg L(-1) of each nanomaterial and subjected to multimetric analyses. Scanning transmission X-ray spectromicroscopy (STXM) was used to detect and estimate the presence of the carbon nanomaterials in the biofilm communities. Microscopy observations indicated that the communities were visibly different in appearance with changes in abundance of filamentous cyanobacteria in particular. Microscale analyses indicated that fullerene (C60) did not significantly (p carbon utilization revealed few significant effects with the exception of the utilization of carboxylic acids. PCA and ANOSIM analyses of denaturing gradient gel electrophoresis (DGGE) results indicated that the bacterial communities exposed to fullerene were not different from the control, the MWCNT and SWNT-OH differed from the control but not each other, whereas the SWCNT and SWCNT-COOH both differed from all other treatments and were significantly different from the control (p carbon nanomaterials significantly alter aspects of microbial community structure and function supporting the need for further evaluation of their effects in aquatic habitats.

  7. 6. international conference on Nano-technology in Carbon: from synthesis to applications of nano-structured carbon and related materials

    International Nuclear Information System (INIS)

    2004-01-01

    This is the sixth international conference sponsored this year by the French Carbon Group (GFEC), the European Research Group on Nano-tubes GDRE 'Nano-E', in collaboration with the British Carbon Group and the 'Institut des Materiaux Jean Rouxel' (local organizer). The aim of this conference is to promote carbon science in the nano-scale as, for example, nano-structured carbons, nano-tubes, nano-wires, fullerenes, etc. This conference is designed to introduce those with an interest in materials to current research in nano-technology and to bring together research scientists working in various disciplines in the broad area of nano-structured carbons, nano-tubes and fullerene-related nano-structures. Elemental carbon is the simplest exemplar of this nano-technology based on covalent bonding, however other systems (for example containing hetero-atoms) are becoming important from a research point of view, and provide alternative nano-materials with unique properties opening a broad field of applications. Nano-technology requires an understanding of these materials on a structural and textural point of view and this will be the central theme. This year the conference will feature sessions on: S1. Control and synthesis of nano-materials 1.1 Nano-structured carbons: pyrolysis of polymers, activation, templates,... 1.2 Nano-tubes: Catalytic method, HiPCO, graphite vaporization, electrolysis,... 1.3 Fullerenes S2. Chemistry of carbon nano-materials 2.1 Purification of carbon nano-tubes 2.2 Functionalization - Self-assembling S3. Structural characterization S4. Theory and modelling S5. Relationship between structure and properties S6. Applications Water and air purification, Gas and energy storage, Composite materials, Field emission, Nano-electronics, Biotechnology,... S7. Environmental impact. Only one paper concerning carbon under irradiation has been added to the INIS database. (authors)

  8. Deposition of matrix-free fullerene films with improved morphology by matrix-assisted pulsed laser evaporation (MAPLE)

    DEFF Research Database (Denmark)

    Canulescu, Stela; Schou, Jørgen; Fæster, Søren

    2013-01-01

    Thin films of C60 were deposited by matrix-assisted pulsed laser evaporation (MAPLE) from a frozen target of anisole with 0.67 wt% C60. Above a fluence of 1.5 J/cm2 the C60 films are strongly non-uniform and are resulting from transfer of matrix-droplets containing fullerenes. At low fluence...... the fullerene molecules in the films are intact, the surface morphology is substantially improved and there are no measurable traces of the matrix molecules in the film. This may indicate a regime of dominant evaporation at low fluence which merges into the MAPLE regime of liquid ejection of the host matrix...

  9. Elemental and Microscopic Analysis of Naturally Occurring C-O-Si Hetero-Fullerene-Like Structures.

    Science.gov (United States)

    Hullavarad, Nilima V; Hullavarad, Shiva S; Fochesatto, Javier

    2015-03-01

    Carbon exhibits an ability to form a wide range of structures in nature. Under favorable conditions, carbon condenses to form hollow, spheroid fullerenes in an inert atmosphere. Using high resolution FESEM, we have concealed the existence of giant hetero-fullerene like structures in the natural form. Clear, distinct features of connected hexagons and pentagons were observed. Energy dispersive X-ray analysis depth-profile of natural fullerene structures indicates that Russian-doll-like configurations composed of C, 0, and Si rings exist in nature. The analysis is based on an outstanding molecular feature found in the size fraction of aerosols having diameters 150 nm to 1.0 µm. The fullerene like structures, which are ~ 150 nm in diameter, are observed in large numbers. To the best of our knowledge, this is the first direct detailed observation of natural fullerene-like structures. This article reports inadvertent observation of naturally occurring hetero-fullerene-like structures in the Arctic.

  10. Growth of thin fullerene films by matrix assisted pulsed laser evaporation

    DEFF Research Database (Denmark)

    Canulescu, Stela; Schou, Jørgen; Fæster, Søren

    C60 fullerene thin films of average thickness of more than 100 nm on silicon substrates can be produced in vacuum by matrix-assisted pulsed laser evaporation (MAPLE). A 355 nm Nd:YAG laser was directed onto a frozen target of anisole with a concentration of 0.67 wt% C60. At laser fluences below 1.......5 J/cm2 the dominant fraction of the film molecules are C60 transferred to the substrate without any fragmentation. For high fluences high-resolution SEM images of MAPLE deposited films reveal large circular features on the surface with high amount of material concentrated at edges. These features......, observed over a wide range of laser fluences, are caused by ejection of large matrix-fullerene liquid droplets into the gas-phase and subsequent deposition. At similar laser energies, but using an unfocused laser beam, MAPLE favours evaporation of matrix and organic molecules, resulting in films...

  11. Fullerenes: prospects of using in medicine, biology and ecology

    OpenAIRE

    D. V. Schur; Z. Z. Matysina; S. Y. Zaginaichenko; N. P. Botsva; О. V. Elina

    2012-01-01

    Results of our own research and academic literature data on the properties of fullerenes and carbon nanotubes are analysed and summarized. Chemical stability of the structure and low toxicity of fullerenes determine their usage in medical chemistry, pharmacology and cosmetology. Due to its mechanical strength the nanotubes have become the basis of clean construction and barrier materials. It is shown that a matrix based on fullerit C60 can be obtained. It allows to store up to 7.7 wt. % hydro...

  12. Detection of C60 and C70 in a young planetary nebula.

    Science.gov (United States)

    Cami, Jan; Bernard-Salas, Jeronimo; Peeters, Els; Malek, Sarah Elizabeth

    2010-09-03

    In recent decades, a number of molecules and diverse dust features have been identified by astronomical observations in various environments. Most of the dust that determines the physical and chemical characteristics of the interstellar medium is formed in the outflows of asymptotic giant branch stars and is further processed when these objects become planetary nebulae. We studied the environment of Tc 1, a peculiar planetary nebula whose infrared spectrum shows emission from cold and neutral C60 and C70. The two molecules amount to a few percent of the available cosmic carbon in this region. This finding indicates that if the conditions are right, fullerenes can and do form efficiently in space.

  13. Growth and Potential Damage of Human Bone-Derived Cells Cultured on Fresh and Aged C60/Ti Films

    Science.gov (United States)

    Kopova, Ivana; Lavrentiev, Vasily; Vacik, Jiri; Bacakova, Lucie

    2015-01-01

    Thin films of binary C60/Ti composites, with various concentrations of Ti ranging from ~ 25% to ~ 70%, were deposited on microscopic glass coverslips and were tested for their potential use in bone tissue engineering as substrates for the adhesion and growth of bone cells. The novelty of this approach lies in the combination of Ti atoms (i.e., widely used biocompatible material for the construction of stomatological and orthopedic implants) with atoms of fullerene C60, which can act as very efficient radical scavengers. However, fullerenes and their derivatives are able to generate harmful reactive oxygen species and to have cytotoxic effects. In order to stabilize C60 molecules and to prevent their possible cytotoxic effects, deposition in the compact form of Ti/C60 composites (with various Ti concentrations) was chosen. The reactivity of C60/Ti composites may change in time due to the physicochemical changes of molecules in an air atmosphere. In this study, we therefore tested the dependence between the age of C60/Ti films (from one week to one year) and the adhesion, morphology, proliferation, viability, metabolic activity and potential DNA damage to human osteosarcoma cells (lines MG-63 and U-2 OS). After 7 days of cultivation, we did not observe any negative influence of fresh or aged C60/Ti layers on cell behavior, including the DNA damage response. The presence of Ti atoms resulted in improved properties of the C60 layers, which became more suitable for cell cultivation. PMID:25875338

  14. Memory effect in the deposition of C20 fullerenes on a diamond surface

    Science.gov (United States)

    Du, A. J.; Pan, Z. Y.; Ho, Y. K.; Huang, Z.; Zhang, Z. X.

    2002-07-01

    In this paper, the deposition of C20 fullerenes on a diamond (001)-(2×1) surface and the fabrication of C20 thin film at 100 K were investigated by a molecular dynamics (MD) simulation using the many-body Brenner bond order potential. First, we found that the collision dynamic of a single C20 fullerene on a diamond surface was strongly dependent on its impact energy. Within the energy range 10-45 eV, the C20 fullerene chemisorbed on the surface retained its free cage structure. This is consistent with the experimental observation, where it was called the memory effect in ``C20-type'' films [P. Melion et al., Int. J. Mod. B 9, 339 (1995); P. Milani et al., Cluster Beam Synthesis of Nanostructured Materials (Springer, Berlin, 1999)]. Next, more than one hundred C20 (10-25 eV) were deposited one after the other onto the surface. The initial growth stage of C20 thin film was observed to be in the three-dimensional island mode. The randomly deposited C20 fullerenes stacked on diamond surface and acted as building blocks forming a polymerlike structure. The assembled film was also highly porous due to cluster-cluster interaction. The bond angle distribution and the neighbor-atom-number distribution of the film presented a well-defined local order, which is of sp3 hybridization character, the same as that of a free C20 cage. These simulation results are again in good agreement with the experimental observation. Finally, the deposited C20 film showed high stability even when the temperature was raised up to 1500 K.

  15. Electronic transport properties aspects and structure of polymer-fullerene based organic semiconductors for photovoltaic devices

    International Nuclear Information System (INIS)

    Adamopoulos, G.; Heiser, T.; Giovanella, U.; Ould-Saad, S.; Wetering, K.I. van de; Brochon, C.; Zorba, T.; Paraskevopoulos, K.M.; Hadziioannou, G.

    2006-01-01

    A series of polystyrene (PS) and fullerene (C 60 ) based thin films containing from 23 to 60 wt.% in fullerene were investigated. Initially, the films were characterised by Fourier Transform Infrared Spectroscopy (FTIR) spectroscopy where the characteristic absorption bands of both the fullerene and the polystyrene were revealed. The additional characteristic absorption bands due the grafted fullerene to polystyrene were revealed as well. The relative peak intensities provided with qualitative information of the films stoichiometry in terms of the fullerene's amount that was grafted to polystyrene. The optical properties of the films were investigated by spectroscopic ellipsometry (SE). It was found that the increase of the fullerene's amount that was grafted to polystyrene results in an increase of the absorption coefficient α, refractive index n, extinction coefficient k as well as in the dielectric constant ε ∝ within the range between 2.4 and 2.8 for the lower and higher fullerene content, respectively. The films' J-V characteristics, of the space charge limited current (SCLC) behaviour, showed increased currents with increasing the fullerene's content. The electron mobility was extracted and found to increase with increasing the fullerene amount, from 4 x 10 -9 cm 2 /V s to 2 x 10 -7 cm 2 /V s

  16. Thermodynamics of TMPC/PSd/Fullerene Nanocomposites: SANS Study

    KAUST Repository

    Chua, Yang-Choo

    2010-11-23

    Wereport a small angle neutron scattering study of the thermodynamics of a polymer mixture in the presence of nanoparticles, both in equilibrium and during phase separation. Neutron cloud point measurements and random phase approximation (RPA) analysis demonstrate that 1-2 mass % of C60 fullerenes destabilizes a highly interacting mixture of poly(tetramethyl bisphenol A polycarbonate) and deuterated polystyrene (TMPC/PSd). We unequivocally corroborate these findings with time-resolved temperature jump experiments that, in identical conditions, result in phase separation for the nanocomposite and stability for the neat polymer mixture. At lower C 60 loadings (viz. 0.2-0.5 mass %), stabilization of the mixture is observed. The nonmonotonic variation of the spinodal temperature with fullerene addition suggests a competitive interplay of asymmetric component interactions and nanoparticle dispersion. The stability line shift depends critically on particle dispersion and vanishes upon nanoparticle agglomeration. © 2010 American Chemical Society.

  17. Dispersion of fullerenes in phospholipid bilayers and the subsequent phase changes in the host bilayers

    Energy Technology Data Exchange (ETDEWEB)

    Jeng, U-S. [National Synchrotron Radiation Research Center, Hsinchu 30077, Taiwan (China)]. E-mail: usjeng@nsrrc.org.tw; Hsu, C.-H. [National Synchrotron Radiation Research Center, Hsinchu 30077, Taiwan (China); Lin, T.-L. [Department of Engineering and System Science, National Tsing Hua University, Hsinchu 30013, Taiwan (China); Wu, C.-M. [Department of Chemical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan (China); Chen, H.-L. [Department of Chemical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan (China); Tai, L.-A. [Department of Chemistry, National Tsing Hua University, Hsinchu 30013, Taiwan (China); Hwang, K.-C. [Department of Chemistry, National Tsing Hua University, Hsinchu 30013, Taiwan (China)

    2005-02-28

    We have studied the structure and phase transition characteristics of the fullerenes (C{sub 60})-embedded lipid bilayers. With small-angle neutron scattering (SANS), we have observed a degradation of bilayer ordering and a suppression effect on the phase transitions of the host vesicle bilayers of dipalmitoylphosphatidylcholine (DPPC), due to the embedment of fullerenes. The fullerene-embedded lipid system with substrate-oriented bilayers is also investigated using X-ray reflectivity and grazing incident small-angle X-ray scattering (GISAXS). In the depth direction, the multilamellar peaks observed in the X-ray reflectivity profile for the oriented DPPC/C{sub 60} bilayers reveal a larger head-to-head distance D{sub HH} of 50.6 A and a bilayer spacing D of 59.8 A, compared to the D{sub HH}=47.7 A and D=59.5 A for a pure DPPC membrane measured at the same conditions. Furthermore, the lipid head layers and water layers in the extracted electron density profile for the complex system are highly smeared, implying a fluctuating or corrugated structure in this zone. Correspondingly, GISAXS for the oriented DPPC/C{sub 60} membrane reveals stronger diffuse scatterings along the membrane plane than that for the pure DPPC system, indicating a higher in-plane correlation associated with the embedded fullerenes.

  18. APPLICATION FULLERENE FOR IDENTIFICATION OF MEAT PRODUCTS CONTAINING KLENBUTEROL

    Directory of Open Access Journals (Sweden)

    G. V. Popov

    2014-01-01

    Full Text Available Summary. In modern conditions the majority of developing livestock complexes, various chemical additives, apply to cattle feeding. One of such preparations is clenbuterol. Clenbuterol is β-2-adrenostimulyator belonging to group β-agonist who stimulate growth of muscular weight and regulate a ratio of fatty and muscular tissue at cultivation of agricultural animals and birds. In Russia results of researches in which it is recommended to apply clenbuterol as a growth factor at cattle cultivation are published. Thus the risk of influences of the residual maintenance of a preparation in animal husbandry production on health of consumers wasn't estimated. We conducted researches in the field of studying of properties fullerene and clenbuterol and their opportunities interaction among themselves. For identification clenbuterol in meat raw materials the synthesis of Prato based on a functionalization fullerene by C60 and C70 consisting in its transformation in fullerene on reactions of a 1,3-dipolar cycloaddition of azomethine ylide on multiple communications of C=C of a fulleren kernel was moved. Reaction took place with allocation of a deposit of the dark color which analysis proved that is a product of interaction of substances investigated by us. This experiment gives the chance to identify clenbuterolfullerene.

  19. Fullerenes and disk-fullerenes

    International Nuclear Information System (INIS)

    Deza, M; Dutour Sikirić, M; Shtogrin, M I

    2013-01-01

    A geometric fullerene, or simply a fullerene, is the surface of a simple closed convex 3-dimensional polyhedron with only 5- and 6-gonal faces. Fullerenes are geometric models for chemical fullerenes, which form an important class of organic molecules. These molecules have been studied intensively in chemistry, physics, crystallography, and so on, and their study has led to the appearance of a vast literature on fullerenes in mathematical chemistry and combinatorial and applied geometry. In particular, several generalizations of the notion of a fullerene have been given, aiming at various applications. Here a new generalization of this notion is proposed: an n-disk-fullerene. It is obtained from the surface of a closed convex 3-dimensional polyhedron which has one n-gonal face and all other faces 5- and 6-gonal, by removing the n-gonal face. Only 5- and 6-disk-fullerenes correspond to geometric fullerenes. The notion of a geometric fullerene is therefore generalized from spheres to compact simply connected two-dimensional manifolds with boundary. A two-dimensional surface is said to be unshrinkable if it does not contain belts, that is, simple cycles consisting of 6-gons each of which has two neighbours adjacent at a pair of opposite edges. Shrinkability of fullerenes and n-disk-fullerenes is investigated. Bibliography: 87 titles

  20. Fullerenes and disk-fullerenes

    Science.gov (United States)

    Deza, M.; Dutour Sikirić, M.; Shtogrin, M. I.

    2013-08-01

    A geometric fullerene, or simply a fullerene, is the surface of a simple closed convex 3-dimensional polyhedron with only 5- and 6-gonal faces. Fullerenes are geometric models for chemical fullerenes, which form an important class of organic molecules. These molecules have been studied intensively in chemistry, physics, crystallography, and so on, and their study has led to the appearance of a vast literature on fullerenes in mathematical chemistry and combinatorial and applied geometry. In particular, several generalizations of the notion of a fullerene have been given, aiming at various applications. Here a new generalization of this notion is proposed: an n-disk-fullerene. It is obtained from the surface of a closed convex 3-dimensional polyhedron which has one n-gonal face and all other faces 5- and 6-gonal, by removing the n-gonal face. Only 5- and 6-disk-fullerenes correspond to geometric fullerenes. The notion of a geometric fullerene is therefore generalized from spheres to compact simply connected two-dimensional manifolds with boundary. A two-dimensional surface is said to be unshrinkable if it does not contain belts, that is, simple cycles consisting of 6-gons each of which has two neighbours adjacent at a pair of opposite edges. Shrinkability of fullerenes and n-disk-fullerenes is investigated. Bibliography: 87 titles.

  1. Fullerene hydride - A potential hydrogen storage material

    International Nuclear Information System (INIS)

    Nai Xing Wang; Jun Ping Zhang; An Guang Yu; Yun Xu Yang; Wu Wei Wang; Rui long Sheng; Jia Zhao

    2005-01-01

    Hydrogen, as a clean, convenient, versatile fuel source, is considered to be an ideal energy carrier in the foreseeable future. Hydrogen storage must be solved in using of hydrogen energy. To date, much effort has been put into storage of hydrogen including physical storage via compression or liquefaction, chemical storage in hydrogen carriers, metal hydrides and gas-on-solid adsorption. But no one satisfies all of the efficiency, size, weight, cost and safety requirements for transportation or utility use. C 60 H 36 , firstly synthesized by the method of the Birch reduction, was loaded with 4.8 wt% hydrogen indicating [60]fullerene might be as a potential hydrogen storage material. If a 100% conversion of C 60 H 36 is achieved, 18 moles of H 2 gas would be liberated from each mole of fullerene hydride. Pure C 60 H 36 is very stable below 500 C under nitrogen atmosphere and it releases hydrogen accompanying by other hydrocarbons under high temperature. But C 60 H 36 can be decomposed to generate H 2 under effective catalyst. We have reported that hydrogen can be produced catalytically from C 60 H 36 by Vasks's compound (IrCl(CO)(PPh 3 ) 2 ) under mild conditions. (RhCl(CO)(PPh 3 ) 2 ) having similar structure to (IrCl(CO)(PPh 3 ) 2 ), was also examined for thermal dehydrogenation of C 60 H 36 ; but it showed low catalytic activity. To search better catalyst, palladium carbon (Pd/C) and platinum carbon (Pt/C) catalysts, which were known for catalytic hydrogenation of aromatic compounds, were tried and good results were obtained. A very big peak of hydrogen appeared at δ=5.2 ppm in 1 H NMR spectrum based on Evans'work (fig 1) at 100 C over a Pd/C catalyst for 16 hours. It is shown that hydrogen can be produced from C 60 H 36 using a catalytic amount of Pd/C. Comparing with Pd/C, Pt/C catalyst showed lower activity. The high cost and limited availability of Vaska's compounds, Pd and Pt make it advantageous to develop less expensive catalysts for our process based on

  2. Photophysical properties of fullerenes prepared in an atmosphere of pyrrole

    Energy Technology Data Exchange (ETDEWEB)

    Glenis, S.; Cooke, S.; Chen, X.; Labes, M.M. (Temple Univ., Philadelphia, PA (United States))

    1994-10-01

    Samples of C[sub 60] and C[sub 70] containing a variety of nitrogen-doped species were prepared by arc vaporization of graphite in the presence of pyrrole. Cage-doped fractions were isolated by column chromatography and characterized by mass spectroscopy, optical absorption, and fluorescence measurements. Mass spectra were consistent with the substitution of an even number of carbon atoms of the C[sub 60] and C[sub 70] cages by nitrogen atoms. Carbonaceous clusters including fragmented fullerenes containing hydrogen atoms were also formed. UV-visible spectral analysis indicated that there is an influence of the molecular weight on the fundamental [pi]-[pi]* electronic transition. Fluorescence spectra showed a broad band containing vibrational fine structure that is attributed to photoseparated charges in the fragmented fullerenes and a shoulder on the low-energy side that is related to intrinsic excitation in the nitrogen-doped species. Fluorescence results imply a bandgap of 2.36 eV for the N doped fullerenes and the existence of intermediate excitonic transitions below the optical bandgap. Although it has not yet been possible to isolate a pure cage-doped material, the photophysical studies add credence to their existence and the importance of further attempts at their isolation. 17 refs., 4 figs., 1 tab.

  3. Synthesis of endohedral iron-fullerenes by ion implantation

    Energy Technology Data Exchange (ETDEWEB)

    Minezaki, H.; Ishihara, S. [Graduate School of Engineering, Toyo University, 2100, Kujirai, Kawagoe, Saitama 350-8585 (Japan); Uchida, T., E-mail: uchida-t@toyo.jp [Bio-Nano Electronics Research Centre, Toyo University, 2100, Kujirai, Kawagoe, Saitama 350-8585 (Japan); Muramatsu, M.; Kitagawa, A. [National Institute of Radiological Sciences (NIRS), 4-9-1, Anagawa, Inage-ku, Chiba-shi, Chiba 263-8555 (Japan); Rácz, R.; Biri, S. [Institute of Nuclear Research (ATOMKI), Bem tér 18/C, H-4026 Debrecen (Hungary); Asaji, T. [Oshima National College of Maritime Technology, 1091-1, Komatsu Suou Oshima-city Oshima, Yamaguchi 742-2193 (Japan); Kato, Y. [Graduate School of Engineering, Osaka University, 2-1, Yamada-oka, Suita-shi, Osaka 565-0871 (Japan); Yoshida, Y. [Graduate School of Engineering, Toyo University, 2100, Kujirai, Kawagoe, Saitama 350-8585 (Japan); Bio-Nano Electronics Research Centre, Toyo University, 2100, Kujirai, Kawagoe, Saitama 350-8585 (Japan)

    2014-02-15

    In this paper, we discuss the results of our study of the synthesis of endohedral iron-fullerenes. A low energy Fe{sup +} ion beam was irradiated to C{sub 60} thin film by using a deceleration system. Fe{sup +}-irradiated C{sub 60} thin film was analyzed by high performance liquid chromatography and laser desorption/ ionization time-of-flight mass spectrometry. We investigated the performance of the deceleration system for using a Fe{sup +} beam with low energy. In addition, we attempted to isolate the synthesized material from a Fe{sup +}-irradiated C{sub 60} thin film by high performance liquid chromatography.

  4. Excimer-laser-irradiation-induced effects in C60 films for photovoltaic applications

    International Nuclear Information System (INIS)

    Narayanan, K.L.; Yamaguchi, M.; Azuma, H.

    2002-01-01

    Thin films of fullerene C 60 deposited by the molecular-beam epitaxy method have been subjected to a 248 nm excimer laser for various timings. Reduction in the electrical resistance of the films and the spectral evolution of the D and G bands in the Raman spectra, due to the sharp tendency towards graphitization accompanied by an increasing level of structural disorder, are observed during laser irradiation. Based on the above results, an attempt has been carried out on these irradiated C 60 films to make a device sandwiched with n-type Si, and the photovoltaic parameters are reported as a function of the laser exposure times

  5. Polythiophenes and fullerene derivatives based donor-acceptor system: topography by atomic force microscopy

    International Nuclear Information System (INIS)

    Marcakova, M. L.; Repovsky, D.; Cik, G.; Velic, D.

    2017-01-01

    The goal of this work is to examine the surface of a polythiophene/fullerene film in order to understand the structure. In this work polythiophene is used as electron donor and fullerene-derivative is used as electron acceptor. Atomic force microscopy (AFM), is an ideal method to study surfaces and nanostructures. Surfaces of fullerene C60 , fullerene-derivates PCBM, polythiophene P12 and a mixture of P12 and PCBM are characterized. In all samples, the average roughness, the arithmetical value of divergence from the high of the surface, is determined concluding that P12 and PCBM mix together well and form a film with specific topography. (authors)

  6. Fullerene genesis by ion beams

    International Nuclear Information System (INIS)

    Gamaly, E.G.; Chadderton, L.T.; Commonwealth Scientific and Industrial Research Organization, Lindfield, NSW

    1995-01-01

    Clearly detectable quantities of molecular fullerene (C 60 ), the most recently discovered allotrope of carbon, have been observed in graphite following irradiation with heavy projectile ions at energies of about 1 GeV using high pressure chromatography. Similar experiments using lower ion energies gave no corresponding signal, indicating an absence of fullerene. This clear difference suggests that there exists an energy threshold for fullerene genesis. Beginning with a microscopic description of deposition and transfer of energy from the ion to the target, a theoretical model is developed for interpretation of these and similar experiments. An important consequence is a description of the formation of large carbon clusters in the hot dense 'primeval soup' of single carbon atoms by means of random 'sticky' collisions. The ion energy threshold is seen as arising, physically, from a balance in the competition between the rate of primary energy deposition and the rate of system cooling. Rate equations for the basic clustering process allow calculations of the time-dependent number densities for the different carbon clusters produced. An important consequence of the theory is that it is established that the region for the specific phase transition from graphite to fullerene lies in the same pressure regime on the phase diagram as does the corresponding transition for graphite to diamond. (author)

  7. Theoretical exploration of the nanoscale host-guest interactions between [n]cycloparaphenylenes (n = 10, 8 and 9) and fullerene C₆₀: from single- to three-potential well.

    Science.gov (United States)

    Yuan, Kun; Zhou, Cai-Hua; Zhu, Yuan-Cheng; Zhao, Xiang

    2015-07-28

    The nanoscale host-guest interactions between [n]cycloparaphenylene ([n]CPP; n = 10, 8 and 9) nano-ring and fullerene C60 were explored theoretically. It is found that relatively small variations in the sizes of the [n]CPP host lead to very significant changes in encapsulation property toward the fullerene C60 guest. Expectedly, one stable inclusion-configuration of [10]CPP⊃C60 and one floating-configuration of [8]CPP⊃C60 are located on the potential surfaces of the two complexes, respectively. Unexpectedly, besides a floating-configuration (F-[9]CPP⊃C60), another stable inclusion-configuration (I-[9]CPP⊃C60) is also located on the potential surface of [9]CPP⊃C60 host-guest complex. Interaction energies and natural steric analysis show that these complexes are stabilized by balancing concave-convex π-π attractive and steric repulsive host-guest interactions. In contrast, the steric repulsive energy (Es) between host and guest of I-[9]CPP⊃C60 is as high as 233.12 kJ mol(-1), which is much larger than those in other complexes. The movements of C60 guest through the cavities of [n]CPP host (n = 10, 8 and 9) are simulated by calculating the energy profile, and the results interestingly reveal that the encapsulation of C60 by [10]CPP is in the manner of a single-potential well, by [8]CPP in the manner of a double-potential well, and by [9]CPP in the special manner of a three-potential well. We predict that the movement of C60 guest through the cavity of [9]CPP host should be experimentally observable owing to the relatively low energy barrier (<50 kJ mol(-1), M06-2X/6-31G(d)). Charge population analysis shows that an obvious charge transfer between host and guest takes place during the formation of I-[9]CPP⊃C60, which is different from those during the formation of [8]CPP⊃C60, [10]CPP⊃C60 and F-[9]CPP⊃C60. Additionally, the host-guest interaction regions were detected and visualized in real space based on the electron density and reduced density

  8. Pressure dependence of the solubility of light fullerenes in 1-hexanol from 298.15 K to 363.15 K

    DEFF Research Database (Denmark)

    Semenov, Konstantin N.; Regueira Muñiz, Teresa; Fernández, Josefa

    2015-01-01

    The solubility of light fullerenes (C60 and C70) in 1-hexanol was investigated in the range of pressures of 0.1-100 MPa and in the range of temperatures of 298.15-363.15 K. In all of the studied temperatures, solubility increases monotonously with increasing pressure. At ambient pressure, we have...... (monosolvated fullerene C60 and non-solvated C60). The composition of the solid crystallosolvate was determined by thermogravimetric analysis. The solubility diagram of the binary system C70-1-hexanol in the temperature range of 298.15-328.15 K at 0.1 MPa consists of only one branch corresponding...

  9. Potentiometric Urea Biosensor Based on an Immobilised Fullerene-Urease Bio-Conjugate

    Directory of Open Access Journals (Sweden)

    Kasra Saeedfar

    2013-12-01

    Full Text Available A novel method for the rapid modification of fullerene for subsequent enzyme attachment to create a potentiometric biosensor is presented. Urease was immobilized onto the modified fullerene nanomaterial. The modified fullerene-immobilized urease (C60-urease bioconjugate has been confirmed to catalyze the hydrolysis of urea in solution. The biomaterial was then deposited on a screen-printed electrode containing a non-plasticized poly(n-butyl acrylate (PnBA membrane entrapped with a hydrogen ionophore. This pH-selective membrane is intended to function as a potentiometric urea biosensor with the deposition of C60-urease on the PnBA membrane. Various parameters for fullerene modification and urease immobilization were investigated. The optimal pH and concentration of the phosphate buffer for the urea biosensor were 7.0 and 0.5 mM, respectively. The linear response range of the biosensor was from 2.31 × 10−3 M to 8.28 × 10−5 M. The biosensor’s sensitivity was 59.67 ± 0.91 mV/decade, which is close to the theoretical value. Common cations such as Na+, K+, Ca2+, Mg2+ and NH4+ showed no obvious interference with the urea biosensor’s response. The use of a fullerene-urease bio-conjugate and an acrylic membrane with good adhesion prevented the leaching of urease enzyme and thus increased the stability of the urea biosensor for up to 140 days.

  10. Quasi 2D Mesoporous Carbon Microbelts Derived from Fullerene Crystals as an Electrode Material for Electrochemical Supercapacitors.

    Science.gov (United States)

    Tang, Qin; Bairi, Partha; Shrestha, Rekha Goswami; Hill, Jonathan P; Ariga, Katsuhiko; Zeng, Haibo; Ji, Qingmin; Shrestha, Lok Kumar

    2017-12-27

    Fullerene C 60 microbelts were fabricated using the liquid-liquid interfacial precipitation method and converted into quasi 2D mesoporous carbon microbelts by heat treatment at elevated temperatures of 900 and 2000 °C. The carbon microbelts obtained by heat treatment of fullerene C 60 microbelts at 900 °C showed excellent electrochemical supercapacitive performance, exhibiting high specific capacitances ca. 360 F g -1 (at 5 mV s -1 ) and 290 F g -1 (at 1 A g -1 ) because of the enhanced surface area and the robust mesoporous framework structure. Additionally, the heat-treated carbon microbelt showed good rate performance, retaining 49% of capacitance at a high scan rate of 10 A g -1 . The carbon belts exhibit super cyclic stability. Capacity loss was not observed even after 10 000 charge/discharge cycles. These results demonstrate that the quasi 2D mesoporous carbon microbelts derived from a π-electron-rich carbon source, fullerene C 60 crystals, could be used as a new candidate material for electrochemical supercapacitor applications.

  11. Matrix Assisted Pulsed Laser Evaporation for growth of fullerene thin films

    DEFF Research Database (Denmark)

    Canulescu, Stela; Schou, Jørgen; Fæster Nielsen, Søren

    C60 fullerene thin films of average thickness of more than 100 nm can be produced in vacuum by matrix-assisted pulsed laser evaporation (MAPLE). A 355 nm Nd:YAG laser was directed onto a frozen target of anisole with a concentration of 0.67 wt% C60. At laser fluences below 1.5 J/cm2, a dominant...... fraction of the film molecules are C60 transferred to the substrate without any fragmentation. Highresolution SEM images of MAPLE deposited films reveal large circular droplets on the surface with high amount of material concentrated at edges (Fig. 1A). These features, observed over a wide range of laser...... fluences, are caused by ejection of large matrix-fullerene liquid droplets into the gas-phase and subsequent deposition. At similar laser energies, but using an unfocused laser beam, MAPLE favours evaporation of matrix and organic molecules, resulting in production of films with smooth surfaces and minimal...

  12. Stability of nano-fluids and their use for thermal management of a microprocessor: an experimental and numerical study

    Science.gov (United States)

    Shoukat, Ahmad Adnan; Shaban, Muhammad; Israr, Asif; Shah, Owaisur Rahman; Khan, Muhammad Zubair; Anwar, Muhammad

    2018-03-01

    We investigate the heat transfer effect of different types of Nano-fluids on the pin fin heat sinks used in computer's microprocessor. Nano-particles of Aluminum oxide have been used with volumetric concentrations of 0.002% and Silver oxide with volumetric concentrations of 0.001% in the base fluid of deionized water. We have also used Aluminum oxide with ethylene glycol at volumetric concentrations of 0.002%. We report the cooling rates of Nano-fluids for pin-fin heat to cool the microprocessor and compare these with the cooling rate of pure water. We use a microprocessor heat generator in this investigation. The base temperature is obtained using surface heater of power 130 W. The main purpose of this work is to minimize the base temperature, and increase the heat transfer rate of the water block and radiator. The temperature of the heat sink is maintained at 110 °C which is nearly equal to the observed computer microprocessor temperature. We also provide the base temperature at different Reynolds's number using the above mention Nano-fluids with different volumetric concentrations.

  13. Single or functionalized fullerenes interacting with heme group

    Energy Technology Data Exchange (ETDEWEB)

    Costa, Wallison Chaves; Diniz, Eduardo Moraes, E-mail: eduardo.diniz@ufma.br [Departamento de Física, Universidade Federal do Maranhão, Avenida dos Portugueses, 1966, CEP 65080-805, São Luís - MA (Brazil)

    2014-09-15

    The heme group is responsible for iron transportation through the bloodstream, where iron participates in redox reactions, electron transfer, gases detection etc. The efficiency of such processes can be reduced if the whole heme molecule or even the iron is somehow altered from its original oxidation state, which can be caused by interactions with nanoparticles as fullerenes. To verify how such particles alter the geometry and electronic structure of heme molecule, here we report first principles calculations based on density functional theory of heme group interacting with single C{sub 60} fullerene or with C{sub 60} functionalized with small functional groups (−CH{sub 3}, −COOH, −NH{sub 2}, −OH). The calculations shown that the system heme + nanoparticle has a different spin state in comparison with heme group if the fullerene is functionalized. Also a functional group can provide a stronger binding between nanoparticle and heme molecule or inhibit the chemical bonding in comparison with single fullerene results. In addition heme molecule loses electrons to the nanoparticles and some systems exhibited a geometry distortion in heme group, depending on the binding energy. Furthermore, one find that such nanoparticles induce a formation of spin up states in heme group. Moreover, there exist modifications in density of states near the Fermi energy. Although of such changes in heme electronic structure and geometry, the iron atom remains in the heme group with the same oxidation state, so that processes that involve the iron might not be affected, only those that depend on the whole heme molecule.

  14. Fullerene and oxidative stress

    Directory of Open Access Journals (Sweden)

    M. A. Orlova

    2012-01-01

    Full Text Available Fullerene derivatives superfamily attracts a serious attention as antiviral and anticancer agents and drug delivery carriers as well. A large number of such fullerene С60 derivatives obtained to date. However, there is an obvious deficit of information about causes and mechanisms of immediately and long-term consequences of their effects in vivo which is a true obstacle on the way leading to their practical medical using. First, this concerns their impact on the proliferation, apoptosis and necrosis regulation. Fullerene nanoparticle functionalization type, their sizes and surface nanopathology are of great importance for further promoting of either cytoprotective or cytotoxic effects. One of the main effects of fullerenes on living systems is the reactive oxygen species (ROS formation induction. This lecture provides a modern concept analysis regarding fullerenes effects on ROS formation and modulation of proliferation and apoptosis in normal and tumor cells.

  15. C60 and Sc3N@C80(TMB-PPO) derivatives as constituents of singlet oxygen generating, thiol-ene polymer nanocomposites

    OpenAIRE

    Ashli R. Toles; Janice Paige Buchanan; Kyle A. Guess; Emily M. Barker

    2016-01-01

    Numerous functionalization methods have been employed to increase the solubility, and therefore, the processability of fullerenes in composite structures, and of these radical addition reactions continue to be an important methodology. C60 and Sc3N@C80 derivatives were prepared via radical addition of the photodecomposition products from the commercial photoinitiator TMB-PPO, yielding C60(TMB-PPO)5 and Sc3N@C80(TMB-PPO)3 as preferred soluble derivatives obtained in high yields. Characterizati...

  16. Inhibition of thrombin by functionalized C60 nanoparticles revealed via in vitro assays and in silico studies.

    Science.gov (United States)

    Liu, Yanyan; Fu, Jianjie; Pan, Wenxiao; Xue, Qiao; Liu, Xian; Zhang, Aiqian

    2018-01-01

    The studies on the human toxicity of nanoparticles (NPs) are far behind the rapid development of engineered functionalized NPs. Fullerene has been widely used as drug carrier skeleton due to its reported low risk. However, different from other kinds of NPs, fullerene-based NPs (C 60 NPs) have been found to have an anticoagulation effect, although the potential target is still unknown. In the study, both experimental and computational methods were adopted to gain mechanistic insight into the modulation of thrombin activity by nine kinds of C 60 NPs with diverse surface chemistry properties. In vitro enzyme activity assays showed that all tested surface-modified C 60 NPs exhibited thrombin inhibition ability. Kinetic studies coupled with competitive testing using 3 known inhibitors indicated that six of the C 60 NPs, of greater hydrophobicity and hydrogen bond (HB) donor acidity or acceptor basicity, acted as competitive inhibitors of thrombin by directly interacting with the active site of thrombin. A simple quantitative nanostructure-activity relationship model relating the surface substituent properties to the inhibition potential was then established for the six competitive inhibitors. Molecular docking analysis revealed that the intermolecular HB interactions were important for the specific binding of C 60 NPs to the active site canyon, while the additional stability provided by the surface groups through van der Waals interaction also play a key role in the thrombin binding affinity of the NPs. Our results suggest that thrombin is a possible target of the surface-functionalized C 60 NPs relevant to their anticoagulation effect. Copyright © 2017. Published by Elsevier B.V.

  17. Density Functional Theory Study of the Interaction of Hydrogen with Li6C60.

    Science.gov (United States)

    Wang, Qian; Jena, Puru

    2012-05-03

    Hydrogen storage properties of Li-coated C60 fullerene have been studied using density functional theory within the local density as well as generalized gradient approximation. Hydrogen atoms are found to bind to Li6C60 in two distinct forms, with the first set attaching to C atoms, not linked to Li, in atomic form. Once all such C atoms are saturated with hydrogen, the second set of hydrogen atoms bind quasi-molecularly to the Li atoms, five of which remain in the exohedral and the sixth in the endohedral position. The corresponding hydrogen gravimetric density in Li6C60H40 is 5 wt %. Desorption of hydrogen takes place in succession, the ones bound quasi-molecularly desorbing at a temperature lower than the ones bound atomically. The results are compared with the recent experiment on hydrogen adsorption in Li6C60.

  18. Synthesis of Polythiophene–Fullerene Hybrid Additives as Potential Compatibilizers of BHJ Active Layers

    Directory of Open Access Journals (Sweden)

    Sofia Kakogianni

    2016-12-01

    Full Text Available Perfluorophenyl functionalities have been introduced as side chain substituents onto regioregular poly(3-hexyl thiophene (rr-P3HT, under various percentages. These functional groups were then converted to azides which were used to create polymeric hybrid materials with fullerene species, either C60 or C70. The P3HT–fullerene hybrids thus formed were thereafter evaluated as potential compatibilizers of BHJ active layers comprising P3HT and fullerene based acceptors. Therefore, a systematic investigation of the optical and morphological properties of the purified polymer–fullerene hybrid materials was performed, via different complementary techniques. Additionally, P3HT:PC70BM blends containing various percentages of the herein synthesized hybrid material comprising rr-P3HT and C70 were investigated via Transmission Electron Microscopy (TEM in an effort to understand the effect of the hybrids as additives on the morphology and nanophase separation of this typically used active layer blend for OPVs.

  19. Electronic transport properties aspects and structure of polymer-fullerene based organic semiconductors for photovoltaic devices

    Energy Technology Data Exchange (ETDEWEB)

    Adamopoulos, G. [Laboratoire d' Ingenierie des Polymeres pour les Hautes Technologies (L.I.P.H.T.), Ecole Europeenne Chimie Polymeres Materiaux (E.C.P.M.), 25 Rue Becquerel, 67087 Strasbourg Cedex 02 (France)]. E-mail: geo_adamo@yahoo.fr; Heiser, T. [Institut d' Electronique du Solide et des Systemes (IN.E.S.S.), CNRS/ULP, 23 Rue du Loess, BP 20, 67037 Strasbourg Cedex 02 (France); Giovanella, U. [Laboratoire d' Ingenierie des Polymeres pour les Hautes Technologies (L.I.P.H.T.), Ecole Europeenne Chimie Polymeres Materiaux (E.C.P.M.), 25 Rue Becquerel, 67087 Strasbourg Cedex 02 (France); Ould-Saad, S. [Laboratoire d' Ingenierie des Polymeres pour les Hautes Technologies (L.I.P.H.T.), Ecole Europeenne Chimie Polymeres Materiaux (E.C.P.M.), 25 Rue Becquerel, 67087 Strasbourg Cedex 02 (France); Wetering, K.I. van de [Laboratoire d' Ingenierie des Polymeres pour les Hautes Technologies (L.I.P.H.T.), Ecole Europeenne Chimie Polymeres Materiaux (E.C.P.M.), 25 Rue Becquerel, 67087 Strasbourg Cedex 02 (France); Brochon, C. [Laboratoire d' Ingenierie des Polymeres pour les Hautes Technologies (L.I.P.H.T.), Ecole Europeenne Chimie Polymeres Materiaux (E.C.P.M.), 25 Rue Becquerel, 67087 Strasbourg Cedex 02 (France); Zorba, T. [Physics Department, Solid State Physics Section, Aristotle University of Thessaloniki, 54124 Thessaloniki (Greece); Paraskevopoulos, K.M. [Physics Department, Solid State Physics Section, Aristotle University of Thessaloniki, 54124 Thessaloniki (Greece); Hadziioannou, G. [Laboratoire d' Ingenierie des Polymeres pour les Hautes Technologies (L.I.P.H.T.), Ecole Europeenne Chimie Polymeres Materiaux (E.C.P.M.), 25 Rue Becquerel, 67087 Strasbourg Cedex 02 (France)

    2006-07-26

    A series of polystyrene (PS) and fullerene (C{sub 60}) based thin films containing from 23 to 60 wt.% in fullerene were investigated. Initially, the films were characterised by Fourier Transform Infrared Spectroscopy (FTIR) spectroscopy where the characteristic absorption bands of both the fullerene and the polystyrene were revealed. The additional characteristic absorption bands due the grafted fullerene to polystyrene were revealed as well. The relative peak intensities provided with qualitative information of the films stoichiometry in terms of the fullerene's amount that was grafted to polystyrene. The optical properties of the films were investigated by spectroscopic ellipsometry (SE). It was found that the increase of the fullerene's amount that was grafted to polystyrene results in an increase of the absorption coefficient {alpha}, refractive index n, extinction coefficient k as well as in the dielectric constant {epsilon} {sub {proportional_to}} within the range between 2.4 and 2.8 for the lower and higher fullerene content, respectively. The films' J-V characteristics, of the space charge limited current (SCLC) behaviour, showed increased currents with increasing the fullerene's content. The electron mobility was extracted and found to increase with increasing the fullerene amount, from 4 x 10{sup -9} cm{sup 2}/V s to 2 x 10{sup -7} cm{sup 2}/V s.

  20. Dramatic distortion of the 4d giant resonance by the C{sub 60} fullerene shell

    Energy Technology Data Exchange (ETDEWEB)

    Amusia, M Ya [Racah Institute of Physics, The Hebrew University, Jerusalem 91904 (Israel); Baltenkov, A S [Arifov Institute of Electronics, Akademgorodok, 700125 Tashkent (Uzbekistan); Chernysheva, L V [A F Ioffe Physical-Technical Institute, St Petersburg 194021 (Russian Federation); Felfli, Z [Department of Physics and Center for Theoretical Studies of Physical Systems, Clark Atlanta University, Atlanta, GA 30314 (United States); Msezane, A Z [Department of Physics and Center for Theoretical Studies of Physical Systems, Clark Atlanta University, Atlanta, GA 30314 (United States)

    2005-05-28

    The photoionization cross section for the endohedral Xe at C{sub 60} atom is investigated within the framework of representing the C{sub 60} by a delta-type potential. Results demonstrate that in Xe at C{sub 60}, the 4d giant resonance is distorted significantly when compared with that of the isolated Xe atom. The reflection of the photoelectron waves by the C{sub 60} causes strong oscillations in the photoionization cross section resulting in the replacement of the Xe 4d giant resonance by four prominent peaks. The approximation of C{sub 60} by an infinitely thin real potential preserves reasonably well the sum rule for the 4d electrons but modifies the dipole polarizability of the 4d shell. (letter to the editor)

  1. Boomerang-type substitution reaction: reactivity of fullerene epoxides and a halofullerenol.

    Science.gov (United States)

    Jia, Zhenshan; Zhang, Xiang; Zhang, Gaihong; Huang, Shaohua; Fang, Hao; Hu, Xiangqing; Li, Yuliang; Gan, Liangbing; Zhang, Shiwei; Zhu, Daoben

    2007-02-05

    The C(s)-symmetric fullerene chlorohydrin C60(Cl)(OH)(OOtBu)4 reacts with 4-dimethylaminopyridine (DMAP) and 1,4-diazabicyclo[2.2.2]octane (DABCO) to yield two isomers with the formula C60(O)(OOtBu)4 in good yields. These isomers differ with respect to the location of the epoxy functionality. The one from DMAP is C(s) symmetric, whereas that from DABCO is C1 symmetric with the epoxy group on the central pentagon. Two different mechanisms are proposed to explain the chemoselectivity of these reactions. The reaction with DMAP involves single-electron transfer as the key step; DMAP acts as the electron donor. A combination of an oxygen-atom shift and S(N)2'' processes (boomerang substitution) are responsible for the formation of isomer with DACBO. Various related reactions support the proposed mechanisms. The structures of new fullerene derivatives were determined by spectroscopy, single-crystal X-ray analysis, and chemical correlation experiments.

  2. Photochemical reduction of water-soluble C60 derivatives (EPR study)

    International Nuclear Information System (INIS)

    Brezova, V.; Stasko, A.; Dvoranova, D.; Asmus, K.D.; Guldi, D.M.

    1999-01-01

    The photochemical reduction of three bis-functionalized C 60 derivatives resulted in the formation of a single radical product, characterized by relatively narrow EPR line (g M = 2.0007, pp < 0.02 mT). In the irradiated aqueous solutions containing L-ascorbic acid, in the addition to the EPR line related to bis-adduct mono-anion, also 6-line EPR spectrum of ascorbyl radical was observed. Consequently, the photoinduced formation of ascorbyl radical was attributed to the intermolecular quenching of fullerenes excited states. (authors)

  3. Preparation of Polyaniline-Doped Fullerene Whiskers

    Directory of Open Access Journals (Sweden)

    Bingzhe Wang

    2013-01-01

    Full Text Available Fullerene C60 whiskers (FWs doped with polyaniline emeraldine base (PANI-EB were synthesized by mixing PANI-EB/N-methyl pyrrolidone (NMP colloid and FWs suspension based on the nature of the electron acceptor of C60 and electron donor of PANI-EB. Scanning electron microscopy (SEM, Fourier transform infrared (FT-IR, and ultraviolet-visible (UV-Vis spectra characterized the morphology and molecular structure of the FWs doped with PANI-EB. SEM observation showed that the smooth surface of FWs was changed to worm-like surface morphology after being doped with PANI-EB. The UV-Vis spectra suggested that charge-transfer (CT complex of C60 and PANI-EB was formed as PANI-EBδ+-C60δ-. PANI-EB-doped FWs might be useful as a new type of antibacterial and self-cleaning agent as well as multifunctional material to improve the human health and living environment.

  4. Numerical study of magnetic field effect on nano-fluid forced convection in a channel

    Energy Technology Data Exchange (ETDEWEB)

    Heidary, H., E-mail: Heidary_ha@aut.ac.ir [Department of Mechanical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran (Iran, Islamic Republic of); Hosseini, R. [Department of Mechanical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran (Iran, Islamic Republic of); Pirmohammadi, M., E-mail: Pirmohamadi@pardisiau.ac.ir [Department of Mechanical Engineering, Pardis Branch, Islamic Azad University, Pardis New City, Tehran (Iran, Islamic Republic of); Kermani, M.J. [Department of Mechanical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran (Iran, Islamic Republic of)

    2015-01-15

    In this study heat transfer and fluid flow analysis in a straight channel utilizing nano-fluid is numerically studied, while flow field is under magnetic field. Usage of nano-particles in base fluid and also applying magnetic field transverse to fluid velocity are two ways recommended in this paper to enhance heat exchange in straight duct. The fluid temperature at the channel inlet (T{sub in}) is taken less than that of the walls (T{sub w}). With assuming thermal equilibrium state of both the fluid phase and nano-particles and ignoring the slip velocity between the phases, single phase approach is used for modeling of nano-fluid. The governing equations are numerically solved in the domain by the control volume approach based on the SIMPLE technique. Numerical studies are performed over a range of Reynolds number, nano-fluid volume fraction and Hartmann number. The influence of these parameters is investigated on the local and average Nusselt numbers. Computations show excellent agreement with the literature. From this study, it is concluded that heat transfer in channels can enhance up to 75% due to the presence of nano-particles and magnetic field in channels. In industrial applications for cooling or heating purposes, the recommended ways in this paper, can provide helpful guidelines to the manufacturers to enhance efficiencies without heat exchanger area increase. - Highlights: • Addition of 10% nano-particles (copper here) can enhance the heat exchange by 26%. • Presence of magnetic field with Ha=30 in pure fluid can enhance the heat exchange by 50%. • Presence of magnetic field and nanofluid with Ha=30 and ϕ=0.1, can enhance the heat exchange by 76%. • Increasing Re{sub H} from 50 to 1000, the average Nu number can increase by a factor of ≈3.

  5. Thermophysical characterization of Al2O3 and ZrO2 nano-fluids as emergency cooling fluids of future generations of nuclear reactors - 15504

    International Nuclear Information System (INIS)

    Rocha, M.S.; Cabral, E.L.L.; Sabundjian, G.; Yoriyaz, H.; Lima, A.C.S.; Belchior Junior, A.; Prado, A.C.; Filho, T.F.; Andrade, D.A.; Shorto, J.M.B.; Mesquita, R.N.; Otubo, L.; Filho, B.D.B.; Ribatsky, G.; Ubices de Moraes, A.A.

    2015-01-01

    Among the countless applications presently proposed for the nano-fluids, the applications in energy have special attention by academic and industrial interest. Studies demonstrate that nano-fluids based on metal oxide nanoparticles have physical properties that characterize them as promising working fluids, mainly, in industrial systems in which high heat flux want to be removed. Nuclear reactors for power production are examples of industry where such an application has been proposed. However, there are no concrete results about the ionizing radiation effects on nano-fluids properties. This work aims to present the initial results of the current study carried out with the objective to check the effects caused by that ionizing radiation on nano-fluids based on Al 2 O 3 and ZrO 2 nanoparticles. Results from thermophysical analyses demonstrate that particular behavior on thermal conductivity, and density of such nano-fluids can be observed as a function of temperature under no ionizing radiation effect. New investigations will analyze the application potentiality of some nano-fluids in nuclear systems for heat transfer enhancement under ionizing radiation influence. (authors)

  6. Fullerene films and fullerene-dodecylamine adduct monolayers at air-water interfaces studied by neutron and x-ray reflection

    DEFF Research Database (Denmark)

    Wang, J.Y.; Vaknin, D.; Uphaus, R.A.

    1994-01-01

    Neutron and X-ray reflection measurements and surface pressure isotherms of spread films of the fullerene-dodecylamine adduct C60-[NH2(CH2)11CH3]x all indicate that this material may form monomolecular layers on water surfaces. The reflection data sets (neutron on both H2O and D2O) can be accounted...... for by a single model structure defined in terms of the dimensions of an average cell and its chemical composition. This model ascribes a total thickness of about 29 angstrom to the molecular interface layer with the following internal structure. The fullerenes (with several alkyl chains attached) form a central...... stratum and the remainder alkyl tails are located close to both the air and the water interfaces. The alkyl moieties close to the aqueous substrate are hydrated. The reflection experiments and the isotherms suggest that on average 8 +/- 3 dodecylamine molecules are present per fullerene, consistent within...

  7. Diffusion-controlled growth of molecular heterostructures: fabrication of two-, one-, and zero-dimensional C(60) nanostructures on pentacene substrates.

    Science.gov (United States)

    Breuer, Tobias; Witte, Gregor

    2013-10-09

    A variety of low dimensional C60 structures has been grown on supporting pentacene multilayers. By choice of substrate temperature during growth the effective diffusion length of evaporated fullerenes and their nucleation at terraces or step edges can be precisely controlled. AFM and SEM measurements show that this enables the fabrication of either 2D adlayers or solely 1D chains decorating substrate steps, while at elevated growth temperature continuous wetting of step edges is prohibited and instead the formation of separated C60 clusters pinned at the pentacene step edges occurs. Remarkably, all structures remain thermally stable at room temperature once they are formed. In addition the various fullerene structures have been overgrown by an additional pentacene capping layer. Utilizing the different probe depth of XRD and NEXAFS, we found that no contiguous pentacene film is formed on the 2D C60 structure, whereas an encapsulation of the 1D and 0D structures with uniformly upright oriented pentacene is achieved, hence allowing the fabrication of low dimensional buried organic heterostructures.

  8. Conjugate heat transfer in a porous cavity filled with nano-fluids and heated by a triangular thick wall

    International Nuclear Information System (INIS)

    Chamkha, Ali J.; Ismael, Muneer A.

    2013-01-01

    The conjugate natural convection-conduction heat transfer in a square domain composed of nano-fluids filled porous cavity heated by a triangular solid wall is studied under steady-state conditions. The vertical and horizontal walls of the triangular solid wall are kept isothermal and at the same hot temperature Th. The other boundaries surrounding the porous cavity are kept adiabatic except the right vertical wall where it is kept isothermally at the lower temperature T c . Equations governing the heat transfer in the triangular wall and heat and nano-fluid flow, based on the Darcy model, in the nano-fluid-saturated porous medium together with the derived relation of the interface temperature are solved numerically using the over-successive relaxation finite-difference method. A temperature independent nano-fluids properties model is adopted. Three nano-particle types dispersed in one base fluid (water) are investigated. The investigated parameters are the nano-particles volume fraction φ (0-0.2), Rayleigh number Ra (10-1000), solid wall to base-fluid saturated porous medium thermal conductivity ratio K ro (0.44, 1, 23.8), and the triangular wall thickness D (0.1-1). The results are presented in the conventional form; contours of streamlines and isotherms and the local and average Nusselt numbers. At a very low Rayleigh number Ra = 10, a significant enhancement in heat transfer within the porous cavity with φ is observed. Otherwise, the heat transfer may be enhanced or deteriorated with φ depending on the wall thickness D and the Rayleigh number Ra. At high Rayleigh numbers and low conductivity ratios, critical values of D, regardless of 4, are observed and accounted. (authors)

  9. Implanting very low energy atomic ions into surface adsorbed cage molecules: the formation/emission of Cs/C60+

    International Nuclear Information System (INIS)

    Kolodney, Eli; Kaplan, Andrey; Manor, Yoni; Bekkerman, Anatoly; Tsipinyuk, Boris

    2004-01-01

    Full Text: We demonstrate the formation of an endo-complex via a collision of energetic ions with molecular overlayers on a surface. An incoming atomic ion is encapsulated inside a very large molecule or cluster by implanting the primary ion into the target species, which then recovers its original structure or rearrange itself around the implanted ion in some stable configuration. Here we describe an experiment resulting in the formation and ejection of an endo-complex, within a single collision. We study the formation and emission of endohedral fullerenes, Cs/C 60 + and Cs/C 70 + , following a single collision of Cs + ion with a sub-monolayer of C 60 (steady state coverage) on gold and silicon surfaces and with a sub-monolayer of C 70 on gold. A continuous low energy (E 0 =35-220 eV) Cs + ion beam hit the Cs + covered surface and the collisional formation and ejection of the endohedral Cs/Cs 60 + complex, within a single Cs + /C 60 collision was observed and characterized. Several experimental observations clearly demonstrate the single collision nature of the combined atom penetration endo-complex ejection event. The fullerene molecule is actually being picked up off the surface by the penetrating Cs + ion. The evidence for the trapping of the Cs + ion inside the fullerene cage is given both by the appearance of the Cs/Cs (602-2n) + (n=1-5) sequence and its termination at Cs/Cs 50 + . Kinetic Energy Distributions (KEDs) of the outgoing Cs/Cs 60 + were measured for two different Cs + impact energies under field-free conditions. The most striking observation is the near independence of the KEDs on the impact energy. Both KEDs peak around 1.2 eV with similar line shapes. A simple model for the formation/ejection/fragmentation dynamics of the endohedral complex is proposed and is found to be in good agreement with the experimental results

  10. Optical limiting properties of fullerenes and related materials

    Science.gov (United States)

    Riggs, Jason Eric

    Optical limiting properties of fullerene C60 and different C60 derivatives (methano-, pyrrolidino-, and amino-) towards nanosecond laser pulses at 532 nm were studied. The results show that optical limiting responses of the C60 derivatives are similar to those of the parent C60 despite their different linear absorption and emission properties. For C60 and the derivatives in room-temperature solutions of varying concentrations and optical path length, the optical limiting responses are strongly concentration dependent. The concentration dependence is not due to any optical artifacts since the results obtained under the same experimental conditions for reference systems show no such dependence. Similarly, optical limiting results of fullerenes are strongly dependent on the medium viscosity, with responses in viscous media weaker than that in room-temperature solutions. The solution concentration and medium viscosity dependencies are not limited to fullerenes. In fact, the results from a systematic investigation of several classes of nonlinear absorptive organic dyes show that the optical limiting responses are also concentration and medium viscosity dependent. Interestingly, however, such dependencies are uniquely absent in the optical limiting responses of metallophthalocyanines. In classical photophysics, the strong solution concentration and medium viscosity dependencies are indicative of significant contributions from photoexcited-state bimolecular processes. Thus, the experimental results are discussed in terms of a significantly modified five-level reverse saturable absorption mechanism. Optical limiting properties of single-walled and multiple-walled carbon nanotubes toward nanosecond laser pulses at 532 nm were also investigated. When suspended in water, the single-walled and multiple-walled carbon nanotubes exhibit essentially the same optical limiting responses, and the results are also comparable with those of carbon black aqueous suspension. For

  11. Product Characterization and Headspace Analysis of Solar Irradiated Aqueous C60 Clusters

    OpenAIRE

    Su, Dan

    2013-01-01

    Buckminsterfullerene (C60) is an important fullerene material that has drawn much attention and is currently being applied in many different fields. It was discovered in 1985. As its production has largely increased to meet these industrial needs, it is obvious that its environmental occurrence, especially in aqueous systems, will occur. To further provide information for environmental toxicity studies and for its risk assessment, this thesis focuses on the photo transformation processes of a...

  12. Synthesis and characterization of M-fullerene/TiO2 photocatalysts designed for degradation azo dye

    International Nuclear Information System (INIS)

    Meng, Ze-Da; Zhang, Feng-Jun; Zhu, Lei; Park, Chong-Yeon; Ghosh, Trishs; Choi, Jong-Geun; Oh, Won-Chun

    2012-01-01

    Metal-fullerene/TiO 2 composites were prepared using a sol–gel method, and their photocatalytic activity was evaluated by degradation of methylene blue (MB) solutions under UV light. The surface area, surface structure, crystal phase and elemental identification of these composites were characterized by Brunauer–Emmett–Teller analysis, scanning electron microscopy, energy dispersive X-ray spectroscopy, and X-ray diffraction and transmission electron microscopy, respectively. The degradation effect of MB was determined using UV/Vis spectrophotometry. Photocatalytic activity was increased because of the increase in photo-absorption effect by fullerene, and the cooperative effect of the metal introduced as a dopant. - Highlights: ► C 60 has good effect in photo-degradation process, added metal can improve this effect. ► C 60 have good effect in photo-degradation process. ► C 60 has larger pore sizes, volumes, conjugated structures, electron-accepting ability. ► Increase the photo-absorption effect by C 60 and cooperative effect of metal.

  13. Preliminary Study on CHF Enhancement of Cellulose Nano Fiber (CNF) Fluid with Wire Pool Boiling Experiment

    Energy Technology Data Exchange (ETDEWEB)

    Hwang, Won Ki; Lee, Yun Seok; Lim, Dong Young; Song, Sub Lee; Lee, Jae Young; Lee, Kwon Yeong [Hanyang Global University, Pohang (Korea, Republic of); Hwang, Dong Soo [POSTECH, Pohang (Korea, Republic of)

    2016-05-15

    Critical heat flux (CHF) is enhancement of a boiling system will make more compact and effective cooling systems, for examples, nuclear reactors, and air conditioning units. For decades, researchers have been trying to develop more efficient working fluid for heat transfer. This is where nano-fluid could play a key role. There have been a lot of researches for CHF enhancements in nucleate boiling by using nano-fluid which are composed of metal such as copper, Al{sub 2}O{sub 3} and ceramic. And a critical factor of the enhancement is deposition of nano-particles on heating surface, although some results of recent studies are contrary. Also, previous nano-fluid are expensive and have a problem in mass production, so they are difficult to apply to practical industries. Therefore we chose a new material, cellulose nano fiber (CNF) as a solution. CNF can be applied to real situation because it has some advantages which are cost-effectiveness, easiness to get and to make it in nano scale. CHF performance of CNF fluid was different from that of distilled water. Compared to CHF of distilled water, CHF of the CNF fluid which had 0.001V%, 0.01V%, and 0.1V% volumetric concentrations were enhanced to 1%, 104%, and 13% respectively. Likewise other nano-fluid, deposition phenomena was observed in this CNF fluid boiling experiment.

  14. Preliminary Study on CHF Enhancement of Cellulose Nano Fiber (CNF) Fluid with Wire Pool Boiling Experiment

    International Nuclear Information System (INIS)

    Hwang, Won Ki; Lee, Yun Seok; Lim, Dong Young; Song, Sub Lee; Lee, Jae Young; Lee, Kwon Yeong; Hwang, Dong Soo

    2016-01-01

    Critical heat flux (CHF) is enhancement of a boiling system will make more compact and effective cooling systems, for examples, nuclear reactors, and air conditioning units. For decades, researchers have been trying to develop more efficient working fluid for heat transfer. This is where nano-fluid could play a key role. There have been a lot of researches for CHF enhancements in nucleate boiling by using nano-fluid which are composed of metal such as copper, Al_2O_3 and ceramic. And a critical factor of the enhancement is deposition of nano-particles on heating surface, although some results of recent studies are contrary. Also, previous nano-fluid are expensive and have a problem in mass production, so they are difficult to apply to practical industries. Therefore we chose a new material, cellulose nano fiber (CNF) as a solution. CNF can be applied to real situation because it has some advantages which are cost-effectiveness, easiness to get and to make it in nano scale. CHF performance of CNF fluid was different from that of distilled water. Compared to CHF of distilled water, CHF of the CNF fluid which had 0.001V%, 0.01V%, and 0.1V% volumetric concentrations were enhanced to 1%, 104%, and 13% respectively. Likewise other nano-fluid, deposition phenomena was observed in this CNF fluid boiling experiment.

  15. Superconductivity in doped fullerenes

    International Nuclear Information System (INIS)

    Hebard, A.F.

    1992-01-01

    While there is not complete agreement on the microscopic mechanism of superconductivity in alkali-metal-doped C 60 , further research may well lead to the production of analogous materials that lose resistance at even higher temperatures. Carbon 60 is a fascinating and arrestingly beautiful molecule. With 12 pentagonal and 20 hexagonal faces symmetrically arrayed in a soccer-ball-like structure that belongs to the icosahedral point group, I h , its high symmetry alone invites special attention. The publication in September 1990 of a simple technique for manufacturing and concentrating macroscopic amounts of this new form of carbon announced to the scientific community that enabling technology had arrived. Macroscopic amounts of C 60 (and the higher fullerenes, such as C 70 and C 84 ) can now be made with an apparatus as simple as an arc furnace powered with an arc welding supply. Accordingly, chemists, physicists and materials scientists have joined forces in an explosion of effort to explore the properties of this unusual molecular building block. 23 refs., 6 figs

  16. Fabrication of graphene-fullerene hybrid by self-assembly and its application as support material for methanol electrocatalytic oxidation reaction

    Science.gov (United States)

    Zhang, Xuan; Zhang, Jia-Wei; Xiang, Ping-Hua; Qiao, Jinli

    2018-05-01

    Graphene-fullerene hybrids were facilely fabricated by self-assembly of graphene oxide (GO) and multi-substituted fulleropyrrolidines (PyrC60). The hybrids (GO-PyrC60) were applied as support materials to deposit Pd nanoparticle catalyst by a simple hydrothermal co-reduction approach. The as-prepared electrocatalysts (Pd/RGO-PyrC60) were characterized by transmission electron microscopy (TEM), X-ray diffraction (XRD), and X-ray photoelectron spectroscopy (XPS), respectively. The RGO-PyrC60 hybrid supported Pd catalyst with the optimal ratio of RGO to PyrC60, exhibited much enhanced electrocatalytic activity and stability toward methanol oxidation reaction (MOR) compared to the RGO alone supported Pd as well as commercial Pd/C. The introduction of fulleropyrrolidine as spacer between graphene layers could increase the electrocatalytic activity and improve the long-term stability. This strategy may contribute to developing graphene-fullerene hydrids as effective support materials for advanced electrocatalysts.

  17. 2D-QSAR study of fullerene nanostructure derivatives as potent HIV-1 protease inhibitors

    Science.gov (United States)

    Barzegar, Abolfazl; Jafari Mousavi, Somaye; Hamidi, Hossein; Sadeghi, Mehdi

    2017-09-01

    The protease of human immunodeficiency virus1 (HIV-PR) is an essential enzyme for antiviral treatments. Carbon nanostructures of fullerene derivatives, have nanoscale dimension with a diameter comparable to the diameter of the active site of HIV-PR which would in turn inhibit HIV. In this research, two dimensional quantitative structure-activity relationships (2D-QSAR) of fullerene derivatives against HIV-PR activity were employed as a powerful tool for elucidation the relationships between structure and experimental observations. QSAR study of 49 fullerene derivatives was performed by employing stepwise-MLR, GAPLS-MLR, and PCA-MLR models for variable (descriptor) selection and model construction. QSAR models were obtained with higher ability to predict the activity of the fullerene derivatives against HIV-PR by a correlation coefficient (R2training) of 0.942, 0.89, and 0.87 as well as R2test values of 0.791, 0.67and 0.674 for stepwise-MLR, GAPLS-MLR, and PCA -MLR models, respectively. Leave-one-out cross-validated correlation coefficient (R2CV) and Y-randomization methods confirmed the models robustness. The descriptors indicated that the HIV-PR inhibition depends on the van der Waals volumes, polarizability, bond order between two atoms and electronegativities of fullerenes derivatives. 2D-QSAR simulation without needing receptor's active site geometry, resulted in useful descriptors mainly denoting ;C60 backbone-functional groups; and ;C60 functional groups; properties. Both properties in fullerene refer to the ligand fitness and improvement van der Waals interactions with HIV-PR active site. Therefore, the QSAR models can be used in the search for novel HIV-PR inhibitors based on fullerene derivatives.

  18. Molecular depth profiling of trehalose using a C{sub 60} cluster ion beam

    Energy Technology Data Exchange (ETDEWEB)

    Wucher, Andreas [Department of Physics, University of Duisburg-Essen, D-47048 Duisburg (Germany)], E-mail: andreas.wucher@uni-due.de; Cheng Juan; Winograd, Nicholas [Department of Chemistry, Pennsylvania State University, University Park, PA 16802 (United States)

    2008-12-15

    Molecular depth profiling of organic overlayers was performed using a mass selected fullerene ion beam in conjunction with time-of-flight (TOF-SIMS) mass spectrometry. The characteristics of depth profiles acquired on a 300-nm trehalose film on Si were studied as a function of the impact kinetic energy and charge state of the C{sub 60} projectile ions. We find that the achieved depth resolution depends only weakly upon energy.

  19. Stability and photodegradation mechanisms of conjugated polymer/fullerene plastic solar cells

    NARCIS (Netherlands)

    Neugebauer, H.; Brabec, C.; Hummelen, J.C.; Sariciftci, N.S.

    2000-01-01

    Degradation studies of poly(2-methoxy-5-(3',7'-dimethyloctyloxy)-1,4-phenylene-vinylene) (MDMO-PPV), fullerenes ((6,6)-phenyl C-61-butyric acid methyl ester (PCBM) and C-60), and mixtures, which are the photoactive components in plastic solar cells, are shown. The degradation processes of the

  20. First prediction of the direct effect of a confined atom on photoionization of the confining fullerene

    International Nuclear Information System (INIS)

    McCune, Matthew A; De, Ruma; Chakraborty, Himadri S; Madjet, Mohamed E

    2010-01-01

    We predict that the confined atom can qualitatively modify the energetic photoionization of some cage levels, even though these levels are of very dominant fullerene character. The effect imposes strong new oscillations in the cross sections which are forbidden to the ionization of empty fullerenes. Results are presented for the AratC 60 endofullerene compound. (fast track communication)

  1. First prediction of the direct effect of a confined atom on photoionization of the confining fullerene

    Energy Technology Data Exchange (ETDEWEB)

    McCune, Matthew A; De, Ruma; Chakraborty, Himadri S [Center for Innovation and Entrepreneurship, Department of Chemistry and Physics, Northwest Missouri State University, Maryville, MO 64468 (United States); Madjet, Mohamed E, E-mail: himadri@nwmissouri.ed [Institute of Chemistry and Biochemistry, Free University, Fabeckstrasse 36a, D-14195 Berlin (Germany)

    2010-09-28

    We predict that the confined atom can qualitatively modify the energetic photoionization of some cage levels, even though these levels are of very dominant fullerene character. The effect imposes strong new oscillations in the cross sections which are forbidden to the ionization of empty fullerenes. Results are presented for the AratC{sub 60} endofullerene compound. (fast track communication)

  2. Synthesis of mesogenic phthalocyanine-C60 donor–acceptor dyads designed for molecular heterojunction photovoltaic devices

    Directory of Open Access Journals (Sweden)

    Yves Henri Geerts

    2009-10-01

    Full Text Available A series of phthalocyanine-C60 dyads 2a–d was synthesized. Key steps in their synthesis are preparation of the low symmetry phthalocyanine intermediate by the statistical condensation of two phthalonitriles, and the final esterification of the fullerene derivative bearing a free COOH group. Structural characterization of the molecules in solution was performed by NMR spectroscopy, UV–vis spectroscopy and cyclic voltammetry. Preliminary studies suggest formation of liquid crystalline (LC mesophases for some of the prepared dyads. To the best of our knowledge, this is the first example of LC phthalocyanine-C60 dyads.

  3. Fullerene-based materials for solar cell applications: design of novel acceptors for efficient polymer solar cells--a DFT study.

    Science.gov (United States)

    Mohajeri, Afshan; Omidvar, Akbar

    2015-09-14

    Fossil fuel alternatives, such as solar energy, are moving to the forefront in a variety of research fields. Polymer solar cells (PSCs) hold promise for their potential to be used as low-cost and efficient solar energy converters. PSCs have been commonly made from bicontinuous polymer:fullerene composites or so-called bulk heterojunctions. The conjugated polymer donors and the fullerene derivative acceptors are the key materials for high performance PSCs. In the present study, we have performed density functional theory calculations to investigate the electronic structures and magnetic properties of several representative C60 fullerene derivatives, seeking ways to improve their efficiency as acceptors of photovoltaic devices. In our survey, we have successfully correlated the LUMO energy level as well as chemical hardness, hyper-hardness, nucleus-independent chemical shift, and static dipole polarizability of PC60BM-like fullerene derivative acceptors with the experimental open circuit voltage of the photovoltaic device based on the P3HT:fullerene blend. The obtained structure-property correlations allow finding the best fullerene acceptor match for the P3HT donor. For this purpose, four new fullerene derivatives are proposed and the output parameters for the corresponding P3HT-based devices are predicted. It is found that the proposed fullerene derivatives exhibit better photovoltaic properties than the traditional PC60BM acceptor. The present study opens the way for manipulating fullerene derivatives and developing promising acceptors for solar cell applications.

  4. Electronic properties of Mn-phthalocyanine–C60 bulk heterojunctions: Combining photoemission and electron energy-loss spectroscopy

    International Nuclear Information System (INIS)

    Roth, Friedrich; Herzig, Melanie; Knupfer, Martin; Lupulescu, Cosmin; Darlatt, Erik; Gottwald, Alexander; Eberhardt, Wolfgang

    2015-01-01

    The electronic properties of co-evaporated mixtures (blends) of manganese phthalocyanine and the fullerene C 60 (MnPc:C 60 ) have been studied as a function of the concentration of the two constituents using two supplementary electron spectroscopic methods, photoemission spectroscopy (PES) and electron energy-loss spectroscopy (EELS) in transmission. Our PES measurements provide a detailed picture of the electronic structure measured with different excitation energies as well as different mixing ratios between MnPc and C 60 . Besides a relative energy shift, the occupied electronic states of the two materials remain essentially unchanged. The observed energy level alignment is different compared to that of the related CuPc:C 60 bulk heterojunction. Moreover, the results from our EELS investigations show that, despite the rather small interface interaction, the MnPc related electronic excitation spectrum changes significantly by admixing C 60 to MnPc thin films

  5. Understanding the formation process of exceptionally long fullerene-based nanowires

    DEFF Research Database (Denmark)

    Solov'yov, Ilia; Geng, Junfeng; Solov'yov, Andrey V.

    2009-01-01

    solution of C$_60$. We have performed a thorough theoretical analysis, aiming at gaining an in-depth understanding of the exceptionally large aspect ratio of C$_60$-based nanowires. By accounting for different interactions in the system we have calculated the structures of the unit cell and determined...... the role of the fullerene and of the solvent molecules in the crystallization process of the nanowires. We have calculated the adhesion energy of C$_60$ molecules to the nanowire surface, and on the basis of this explained the growth anisotropy of the crystal. To get a more profound understanding...

  6. Micelle-encapsulated fullerenes in aqueous electrolytes

    Energy Technology Data Exchange (ETDEWEB)

    Ala-Kleme, T., E-mail: timo.ala-kleme@utu.fi [Department of Chemistry, University of Turku, 20014 Turku (Finland); Maeki, A.; Maeki, R.; Kopperoinen, A.; Heikkinen, M.; Haapakka, K. [Department of Chemistry, University of Turku, 20014 Turku (Finland)

    2013-03-15

    Different micellar particles Mi(M{sup +}) (Mi=Triton X-100, Triton N-101 R, Triton CF-10, Brij-35, M{sup +}=Na{sup +}, K{sup +}, Cs{sup +}) have been prepared in different aqueous H{sub 3}BO{sub 3}/MOH background electrolytes. It has been observed that these particles can be used to disperse the highly hydrophobic spherical [60]fullerene (1) and ellipsoidal [70]fullerene (2). This dispersion is realised as either micelle-encapsulated monomers Mi(M{sup +})1{sub m} and Mi(M{sup +})2{sub m} or water-soluble micelle-bound aggregates Mi(M{sup +})1{sub agg} and Mi(M{sup +})2{sub agg}, where especially the hydration degree and polyoxyethylene (POE) thickness of the micellar particle seems to play a role of vital importance. Further, the encapsulation microenvironment of 1{sub m} was found to depend strongly on the selected monovalent electrolyte cation, i.e., the encapsulated 1{sub m} is accommodated in the more hydrophobic microenvironment the higher the cationic solvation number is. - Highlights: Black-Right-Pointing-Pointer Different micellar particles is used to disperse [60]fullerene and [70]fullerene. Black-Right-Pointing-Pointer Fullerene monomers or aggregates are dispersed encaging or bounding by micelles. Black-Right-Pointing-Pointer Effective facts are hydration degree and polyoxyethylene thickness of micelle.

  7. Passivating ZnO Surface States by C60 Pyrrolidine Tris-Acid for Hybrid Solar Cells Based on Poly(3-hexylthiophene/ZnO Nanorod Arrays

    Directory of Open Access Journals (Sweden)

    Peng Zhong

    2017-12-01

    Full Text Available Construction of ordered electron acceptors is a feasible way to solve the issue of phase separation in polymer solar cells by using vertically-aligned ZnO nanorod arrays (NRAs. However, the inert charge transfer between conducting polymer and ZnO limits the performance enhancement of this type of hybrid solar cells. In this work, a fullerene derivative named C60 pyrrolidine tris-acid is used to modify the interface of ZnO/poly(3-hexylthiophene (P3HT. Results indicate that the C60 modification passivates the surface defects of ZnO and improves its intrinsic fluorescence. The quenching efficiency of P3HT photoluminescence is enhanced upon C60 functionalization, suggesting a more efficient charge transfer occurs across the modified P3HT/ZnO interface. Furthermore, the fullerene modified hybrid solar cell based on P3HT/ZnO NRAs displays substantially-enhanced performance as compared to the unmodified one and the devices with other modifiers, which is contributed to retarded recombination and enhanced exciton separation as evidenced by electrochemical impedance spectra. Therefore, fullerene passivation is a promising method to ameliorate the connection between conjugated polymers and metal oxides, and is applicable in diverse areas, such as solar cells, transistors, and light-emitting dioxides.

  8. Efficient Regular Perovskite Solar Cells Based on Pristine [70]Fullerene as Electron-Selective Contact.

    Science.gov (United States)

    Collavini, Silvia; Kosta, Ivet; Völker, Sebastian F; Cabanero, German; Grande, Hans J; Tena-Zaera, Ramón; Delgado, Juan Luis

    2016-06-08

    [70]Fullerene is presented as an efficient alternative electron-selective contact (ESC) for regular-architecture perovskite solar cells (PSCs). A smart and simple, well-described solution processing protocol for the preparation of [70]- and [60]fullerene-based solar cells, namely the fullerene saturation approach (FSA), allowed us to obtain similar power conversion efficiencies for both fullerene materials (i.e., 10.4 and 11.4 % for [70]- and [60]fullerene-based devices, respectively). Importantly, despite the low electron mobility and significant visible-light absorption of [70]fullerene, the presented protocol allows the employment of [70]fullerene as an efficient ESC. The [70]fullerene film thickness and its solubility in the perovskite processing solutions are crucial parameters, which can be controlled by the use of this simple solution processing protocol. The damage to the [70]fullerene film through dissolution during the perovskite deposition is avoided through the saturation of the perovskite processing solution with [70]fullerene. Additionally, this fullerene-saturation strategy improves the performance of the perovskite film significantly and enhances the power conversion efficiency of solar cells based on different ESCs (i.e., [60]fullerene, [70]fullerene, and TiO2 ). Therefore, this universal solution processing protocol widens the opportunities for the further development of PSCs. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  9. Lennard-Jones fluids in two-dimensional nano-pores. Multi-phase coexistence and fluid structure

    Science.gov (United States)

    Yatsyshin, Petr; Savva, Nikos; Kalliadasis, Serafim

    2014-03-01

    We present a number of fundamental findings on the wetting behaviour of nano-pores. A popular model for fluid confinement is a one-dimensional (1D) slit pore formed by two parallel planar walls and it exhibits capillary condensation (CC): a first-order phase transition from vapour to capillary-liquid (Kelvin shift). Capping such a pore at one end by a third orthogonal wall forms a prototypical two-dimensional (2D) pore. We show that 2D pores possess a wetting temperature such that below this temperature CC remains of first order, above it becomes a continuous phase transition manifested by a slab of capillary-liquid filling the pore from the capping wall. Continuous CC exhibits hysteresis and can be preceded by a first-order capillary prewetting transition. Additionally, liquid drops can form in the corners of the 2D pore (remnant of 2D wedge prewetting). The three fluid phases, vapour, capillary-liquid slab and corner drops, can coexist at the pore triple point. Our model is based on the statistical mechanics of fluids in the density functional formulation. The fluid-fluid and fluid-substrate interactions are dispersive. We analyze in detail the microscopic fluid structure, isotherms and full phase diagrams. Our findings also suggest novel ways to control wetting of nano-pores. We are grateful to the European Research Council via Advanced Grant No. 247031 for support.

  10. Highly crystalline mesoporous C{sub 60} with ordered pores. A class of nanomaterials for energy applications

    Energy Technology Data Exchange (ETDEWEB)

    Benzigar, Mercy R.; Joseph, Stalin; Ilbeygi, Hamid [Future Industries Institute (FII), Division of Information Technology Energy and Environment (DivITEE), University of South Australia, Adelaide, SA (Australia); Park, Dae-Hwan; Talapaneni, Siddulu Naidu [Global Innovative Center for Advanced Nanomaterials (GICAN), Faculty of Engineering and Built Environment, The University of Newcastle, Callaghan, NSW (Australia); Sarkar, Sujoy; Chandra, Goutam; Umapathy, Siva; Srinivasan, Sampath [Department of Inorganic and Physical Chemistry and Department of Instrumentation and Applied Physics, Indian Institute of Science (IISc), Bangalore (India); Vinu, Ajayan [Future Industries Institute (FII), Division of Information Technology Energy and Environment (DivITEE), University of South Australia, Adelaide, SA (Australia); Global Innovative Center for Advanced Nanomaterials (GICAN), Faculty of Engineering and Built Environment, The University of Newcastle, Callaghan, NSW (Australia)

    2018-01-08

    Highly ordered mesoporous C{sub 60} with a well-ordered porous structure and a high crystallinity is prepared through the nanohard templating method using a saturated solution of C{sub 60} in 1-chloronaphthalene (51 mg mL{sup -1}) as a C{sub 60} precursor and SBA-15 as a hard template. The high solubility of C{sub 60} in 1-chloronaphthalene helps not only to encapsulate a huge amount of the C{sub 60} into the mesopores of the template but also supports the oligomerization of C{sub 60} and the formation of crystalline walls made of C{sub 60}. The obtained mesoporous C{sub 60} exhibits a rod-shaped morphology, a high specific surface area (680 m{sup 2} g{sup -1}), tuneable pores, and a highly crystalline wall structure. This exciting ordered mesoporous C{sub 60} offers high supercapacitive performance and a high selectivity to H{sub 2}O{sub 2} production and methanol tolerance for ORR. This simple strategy could be adopted to make a series of mesoporous fullerenes with different structures and carbon atoms as a new class of energy materials. (copyright 2018 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  11. Interaction-induced light scattering in a fullerene surrounded by an ultrathin argon 'atmosphere': Molecular dynamics simulation

    International Nuclear Information System (INIS)

    Dawid, A.; Gburski, Z.

    2003-01-01

    Using the molecular dynamics method, we have calculated the interaction-induced polarizability correlation functions and spectra of the depolarized light scattering in a C 60 fullerene molecule surrounded by an argon atmosphere. The liquid phase of (C 60 )Ar n (n=36, 40, 44) system has been studied

  12. Porous polymer monoliths functionalized through copolymerization of a C60 fullerene-containing methacrylate monomer for highly efficient separations of small molecules

    KAUST Repository

    Chambers, Stuart D.

    2011-12-15

    Monolithic poly(glycidyl methacrylate-co-ethylene dimethacrylate) and poly(butyl methacrylate-co-ethylene dimethacrylate) capillary columns, which incorporate the new monomer [6,6]-phenyl-C 61-butyric acid 2-hydroxyethyl methacrylate ester, have been prepared and their chromatographic performance have been tested for the separation of small molecules in the reversed phase. While addition of the C60-fullerene monomer to the glycidyl methacrylate-based monolith enhanced column efficiency 18-fold, to 85 000 plates/m at a linear velocity of 0.46 mm/s and a retention factor of 2.6, when compared to the parent monolith, the use of butyl methacrylate together with the carbon nanostructured monomer afforded monolithic columns with an efficiency for benzene exceeding 110 000 plates/m at a linear velocity of 0.32 mm/s and a retention factor of 4.2. This high efficiency is unprecedented for separations using porous polymer monoliths operating in an isocratic mode. Optimization of the chromatographic parameters affords near baseline separation of 6 alkylbenzenes in 3 min with an efficiency of 64 000 plates/m. The presence of 1 wt % or more of water in the polymerization mixture has a large effect on both the formation and reproducibility of the monoliths. Other factors such as nitrogen exposure, polymerization conditions, capillary filling method, and sonication parameters were all found to be important in producing highly efficient and reproducible monoliths. © 2011 American Chemical Society.

  13. Photovoltaic heterojunctions of fullerenes with MoS2 and WS2 monolayers

    KAUST Repository

    Gan, Liyong

    2014-04-17

    First-principles calculations are performed to explore the geometry, bonding, and electronic structures of six ultrathin photovoltaic heterostructures consisting of pristine and B- or N-doped fullerenes and MoS2 or WS2 monolayers. The fullerenes prefer to be attached with a hexagon parallel to the monolayer, where B and N favor proximity to the monolayer. The main electronic properties of the subsystems stay intact, suggesting weak interfacial interaction. Both the C60/MoS 2 and C60/WS2 systems show type-II band alignments. However, the built-in potential in the former case is too small to effectively drive electron-hole separation across the interface, whereas the latter system is predicted to show good photovoltaic performance. Unfortunately, B and N doping destroys the type-II band alignment on MoS2 and preserves it only in one spin channel on WS2, which is unsuitable for excitonic solar cells. Our results suggest that the C60/WS 2 system is highly promising for excitonic solar cells. © 2014 American Chemical Society.

  14. Thermal-Induced Non-linearity of Ag Nano-fluid Prepared using γ-Radiation Method

    International Nuclear Information System (INIS)

    Esmaeil Shahriari; Wan Mahmood Mat Yunus; Zainal Abidin Talib; Elias Saion

    2011-01-01

    The non-linear refractive index of Ag nano-fluids prepared by γ-radiation method was investigated using a single beam z-scan technique. Under CW 532 nm laser excitation with power output of 40 mW, the Ag nano-fluids showed a large thermal-induced non-linear refractive index. In the present work it was determined that the non-linear refractive index for Ag nano-fluids is -4.80x10 -8 cm 2 / W. The value of Δn 0 was calculated to be -2.05x10 -4 . Our measurements also confirmed that the non-linear phenomenon was caused by the self-defocusing process making them good candidates for non linear optical devices. (author)

  15. Analysis of TOF-SIMS spectra from fullerene compounds

    Energy Technology Data Exchange (ETDEWEB)

    Kato, N. [Department of Materials and Life Science, Faculty of Science and Technology, Seikei University, 3-3-1, Kichijoji-Kitamachi, Musashino-shi, Tokyo 180-8633 (Japan)], E-mail: kato-nobuhiko@st.seikei.ac.jp; Yamashita, Y. [Department of Materials and Life Science, Faculty of Science and Technology, Seikei University, 3-3-1, Kichijoji-Kitamachi, Musashino-shi, Tokyo 180-8633 (Japan); Iida, S.; Sanada, N. [ULVAC-PHI, Inc., 370 Enzo, Chigasaki, Kanagawa 253-0084 (Japan); Kudo, M. [Department of Materials and Life Science, Faculty of Science and Technology, Seikei University, 3-3-1, Kichijoji-Kitamachi, Musashino-shi, Tokyo 180-8633 (Japan)

    2008-12-15

    We analyzed TOF-SIMS spectra obtained from three different size of fullerenes (C{sub 60}, C{sub 70} and C{sub 84}) by using Ga{sup +}, Au{sup +} and Au{sub 3}{sup +} primary ion beams and investigated the fragmentation patterns, the enhancement of secondary ion yields and the restraint of fragmentation by using cluster primary ion beams compared with monoatomic primary ion beams. In the TOS-SIMS spectra from C{sub 70} and C{sub 84}, it was found that a fragment ion, identified as C{sub 60}{sup +} (m/z = 720), showed a relatively high intensity compared with that of other fragment ions related to C{sub 2} depletion. It was also found that the Au{sub 3}{sup +} bombardment caused intensity enhancement of intact molecules (C{sub 60}{sup +}, C{sub 70}{sup +} and C{sub 84}{sup +}) and restrained the fragmentation due to C{sub 2} depletion.

  16. Study of the nickel-fullerene nano-structured thin films

    Czech Academy of Sciences Publication Activity Database

    Vacík, Jiří; Naramoto, H.; Narumi, K.; Yamamoto, S.; Abe, H.

    2004-01-01

    Roč. 219, č. 20 (2004), s. 862-866 ISSN 0168-583X Institutional research plan: CEZ:AV0Z1048901 Keywords : nickel * fullerene * magnesium oxide Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.997, year: 2004

  17. Fullerene nanostructure design with cluster ion impacts

    Czech Academy of Sciences Publication Activity Database

    Lavrentiev, Vasyl; Vacík, Jiří; Naramoto, H.; Narumi, K.

    2009-01-01

    Roč. 483, - (2009), s. 479-483 ISSN 0925-8388 R&D Projects: GA AV ČR IAA200480702; GA AV ČR IAA400100701; GA AV ČR(CZ) KAN400480701 Institutional research plan: CEZ:AV0Z10480505 Keywords : fullerene films, clusters C60+ * cluster ion implantation * patterning Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 2.135, year: 2009

  18. Nano mechanical properties of carbon films modified by ion radiation

    International Nuclear Information System (INIS)

    Foerster, C.E.; Serbena, F.C.; Lepienski, C.M.; Odo, G.Y.; Zawislak, F.C.; Lopes, J.M.J.; Baptista, D.L.; Garcia, I.T.S.

    2000-01-01

    In present work it is measured hardness, Young modulus and friction coefficient values for different types of carbon films. These films were submitted to different ion bombardment conditions (energy and fluencies). The mechanical behavior was obtained by nano indentation technique and analyzed by the Oliver/Pharr method. For friction coefficient determination the nano scratch procedure is used. Pristine C 60 films (fullerenes) has a hardness of 0.33 GPa. After irradiation with different ions (He, N and Bi), the hardness raise to about 14 GPa and the Young modulus change from 20 to about 200 GPa. For photoresist film AZ-1350J irradiation with Ar and He change the hardness from 0.4 to about 14 GPa and the Young modulus raise from 4 to 80 GPa. In a-C-H the hardness change from 3.5 to 11 GPa when submitted to N irradiation. In PPA films the hardness value raise from 0.5 to 11 GPa after irradiation with Ar. These mechanical and tribological results were analyzed in terms of deposited energy by the ion irradiation and compared with those presented in the literature. (author)

  19. Effect of plasma oscillations of C60 collectivized electrons on photoionization of endohedral noble-gas atoms

    International Nuclear Information System (INIS)

    Amusia, M. Ya.; Baltenkov, A. S.

    2006-01-01

    It is demonstrated that outer and inner electron shells, including that formed by collectivized electrons of the fullerene C 60 , affects dramatically the cross section of the subvalent ns subshells of the noble-gas endohedral atoms A-C 60 . The calculations are performed within the framework of a very simple, so-called ''orange skin,'' model that makes it possible, in spite of its simplicity, to take into account the modification of the ns subshell due to its interaction with inner and outer atomic shells, as well as with the collectivized electrons of the C 60 . As a concrete example, we consider the Xe 5s electrons completely collectivized by the powerful action of the Xe close and remote multielectron neighboring shells

  20. Szeged Matrix Property Indices as Descriptors to Characterize Fullerenes

    Directory of Open Access Journals (Sweden)

    Jäntschi Lorentz

    2016-12-01

    Full Text Available Fullerenes are class of allotropes of carbon organized as closed cages or tubes of carbon atoms. The fullerenes with small number of atoms were not frequently investigated. This paper presents a detailed treatment of total strain energy as function of structural feature extracted from isomers of C40 fullerene using Szeged Matrix Property Indices (SMPI. The paper has a two-fold structure. First, the total strain energy of C40 fullerene isomers (40 structures was linked with SMPI descriptors under two scenarios, one which incorporate just the SMPI descriptors and the other one which contains also five calculated properties (dipole moment, scf-binding-energy, scf-core-energy, scf-electronic-energy, and heat of formation. Second, the performing models identified on C40 fullerene family or the descriptors of these models were used to predict the total strain energy on C42 fullerene isomers. The obtained results show that the inclusion of properties in the pool of descriptors led to the reduction of accurate linear models. One property, namely scf-binding-energy proved a significant contribution to total strain energy of C40 fullerene isomers. However, the top-three most performing models contain just SMPI descriptors. A model with four descriptors proved most accurate model and show fair abilities in prediction of the same property on C42 fullerene isomers when the approach considered the descriptors identified on C40 as the predicting descriptors for C42 fullerene isomers.

  1. Applications of nano-fluids to enhance LWR accidents management in in-vessel retention and emergency core cooling systems

    International Nuclear Information System (INIS)

    Chupin, A.; Hu, L. W.; Buongiorno, J.

    2008-01-01

    Water-based nano-fluid, colloidal dispersions of nano-particles in water; have been shown experimentally to increase the critical heat flux and surface wettability at very low concentrations. The use of nano-fluids to enhance accidents management would allow either to increase the safe margins in case of severe accidents or to upgrade the power of an existing power plant with constant margins. Building on the initial work, computational fluid dynamics simulations of the nano-fluid injection system have been performed to evaluate the feasibility of a nano-fluid injection system for in-vessel retention application. A preliminary assessment was also conducted on the emergency core cooling system of the European Pressurized Reactor (EPR) to implement a nano-fluid injection system for improving the management of loss of coolant accidents. Several design options were compared/or their respective merits and disadvantages based on criteria including time to injection, safety impact, and materials compatibility. (authors)

  2. Fullerene Soot in Eastern China Air: Results from Soot Particle-Aerosol Mass Spectrometer

    Science.gov (United States)

    Wang, J.; Ge, X.; Chen, M.; Zhang, Q.; Yu, H.; Sun, Y.; Worsnop, D. R.; Collier, S.

    2015-12-01

    In this work, we present for the first time, the observation and quantification of fullerenes in ambient airborne particulate using an Aerodyne Soot Particle - Aerosol Mass Spectrometer (SP-AMS) deployed during 2015 winter in suburban Nanjing, a megacity in eastern China. The laser desorption and electron impact ionization techniques employed by the SP-AMS allow us to differentiate various fullerenes from other aerosol components. Mass spectrum of the identified fullerene soot is consisted by a series of high molecular weight carbon clusters (up to m/z of 2000 in this study), almost identical to the spectral features of commercially available fullerene soot, both with C70 and C60 clusters as the first and second most abundant species. This type of soot was observed throughout the entire study period, with an average mass loading of 0.18 μg/m3, accounting for 6.4% of the black carbon mass, 1.2% of the total organic mass. Temporal variation and diurnal pattern of fullerene soot are overall similar to those of black carbon, but are clearly different in some periods. Combining the positive matrix factorization, back-trajectory and analyses of the meteorological parameters, we identified the petrochemical industrial plants situating upwind from the sampling site, as the major source of fullerene soot. In this regard, our findings imply the ubiquitous presence of fullerene soot in ambient air of industry-influenced area, especially the oil and gas production regions. This study also offers new insights into the characterization of fullerenes from other environmental samples via the advanced SP-AMS technique.

  3. Nature of the Binding Interactions between Conjugated Polymer Chains and Fullerenes in Bulk Heterojunction Organic Solar Cells

    KAUST Repository

    Ravva, Mahesh Kumar

    2016-10-24

    Blends of π-conjugated polymers and fullerene derivatives are ubiquitous as the active layers of organic solar cells. However, a detailed understanding of the weak noncovalent interactions at the molecular level between the polymer chains and fullerenes is still lacking and could help in the design of more efficient photoactive layers. Here, using a combination of long-range corrected density functional theory calculations and molecular dynamic simulations, we report a thorough characterization of the nature of binding between fullerenes (C60 and PC61BM) and poly(benzo[1,2-b:4,5-b′]dithiophene–thieno[3,4-c]pyrrole-4,6-dione) (PBDTTPD) chains. We illustrate the variations in binding strength when the fullerenes dock on the electron-rich vs electron-poor units of the polymer as well as the importance of the role played by the polymer and fullerene side chains and the orientations of the PC61BM molecules with respect to the polymer backbones.

  4. Fullerene-containing polymeric stars in bulk and solution by neutron spin-echo

    CERN Document Server

    Lebedev, V T; Toeroek, G; Cser, L; Bershtein, V A; Zgonnik, V N; Melenevskaya, E Y; Vinogradova, L V

    2002-01-01

    Stars with C sub 6 sub 0 fullerene core and poly (styrene) (PS) arms have been studied in benzene and in the bulk by neutron spin echo (NSE). Behaviours of stars (six arms, each with a mass M=5.10 sup 3) at momentum transfer q=0.2-0.6 nm sup - sup 1 in the time range t=0.01-20 ns at temperatures T=20-60 C were compared with dynamics of free PS chains. Displaying depressed molecular mobility, the stars did not obey the usual dynamic Zimm or Rouse model. The fullerene polymer interaction at a specific molecular architecture results in oscillating dynamics. (orig.)

  5. Synthesis and Isolation of the Titanium-Scandium Endohedral Fullerenes-Sc2 TiC@Ih -C80 , Sc2 TiC@D5h -C80 and Sc2 TiC2 @Ih -C80 : Metal Size Tuning of the Ti(IV) /Ti(III) Redox Potentials.

    Science.gov (United States)

    Junghans, Katrin; Ghiassi, Kamran B; Samoylova, Nataliya A; Deng, Qingming; Rosenkranz, Marco; Olmstead, Marilyn M; Balch, Alan L; Popov, Alexey A

    2016-09-05

    The formation of endohedral metallofullerenes (EMFs) in an electric arc is reported for the mixed-metal Sc-Ti system utilizing methane as a reactive gas. Comparison of these results with those from the Sc/CH4 and Ti/CH4 systems as well as syntheses without methane revealed a strong mutual influence of all key components on the product distribution. Whereas a methane atmosphere alone suppresses the formation of empty cage fullerenes, the Ti/CH4 system forms mainly empty cage fullerenes. In contrast, the main fullerene products in the Sc/CH4 system are Sc4 C2 @C80 (the most abundant EMF from this synthesis), Sc3 C2 @C80 , isomers of Sc2 C2 @C82 , and the family Sc2 C2 n (2 n=74, 76, 82, 86, 90, etc.), as well as Sc3 CH@C80 . The Sc-Ti/CH4 system produces the mixed-metal Sc2 TiC@C2 n (2 n=68, 78, 80) and Sc2 TiC2 @C2 n (2 n=80) clusterfullerene families. The molecular structures of the new, transition-metal-containing endohedral fullerenes, Sc2 TiC@Ih -C80 , Sc2 TiC@D5h -C80 , and Sc2 TiC2 @Ih -C80 , were characterized by NMR spectroscopy. The structure of Sc2 TiC@Ih -C80 was also determined by single-crystal X-ray diffraction, which demonstrated the presence of a short Ti=C double bond. Both Sc2 TiC- and Sc2 TiC2 -containing clusterfullerenes have Ti-localized LUMOs. Encapsulation of the redox-active Ti ion inside the fullerene cage enables analysis of the cluster-cage strain in the endohedral fullerenes through electrochemical measurements. © 2016 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

  6. The birth of C60: buckminsterfullerene

    International Nuclear Information System (INIS)

    Kroto, H.

    1993-01-01

    Almost exactly five years after C 60 : Buckminsterfullerene (fullerene-60) was discovered serendipitously during a series of graphite laser vaporization experiments which were designed to simulate the chemistry in a red giant carbon star, the molecule has been isolated in macroscopic amounts. This breakthrough has triggered an explosion of research into its chemical and physical properties. The molecule has already exhibited a wide range of novel phenomena which promise exciting applications. Whether or not applications arise Buckminsterfullerene has a beauty and elegance that has excited the imaginations of scientists and laymen alike. It seems almost impossible to comprehend how the existence of the third well-characterised allotropic form of carbon could have evaded discovery until almost the end of the twentieth century. New fields of chemistry, physics and materials scince have been born and the articles contained in this volume cover some of the fascinating properties that have been uncovered and which pressage exciting implications for the future. This article surveys some of the key events which led to the birth of these new field and serves as an introduction to this volume. (orig.)

  7. Spontaneous growth of the polyhedral fullerene crystals in the supersaturated Ni-C(60) composite

    Czech Academy of Sciences Publication Activity Database

    Vacík, Jiří; Lavrentiev, Vasyl; Michalcová, A.; Abe, H.; Horák, Pavel

    2011-01-01

    Roč. 509, č. 1 (2011), S380-S383 ISSN 0925-8388. [17th International Symposium on Metastable, Amorphous and Nanostructured Materials (ISMANAM 2010). Zurich, 04.09.2010-09.06.2010] R&D Projects: GA ČR GAP107/11/1856; GA AV ČR(CZ) KAN400480701; GA AV ČR(CZ) IAA400320901; GA AV ČR IAA200480702; GA ČR GA106/09/1264; GA MŠk(CZ) LC06041 Institutional research plan: CEZ:AV0Z10480505; CEZ:AV0Z40320502 Keywords : Nickel * Fullerene s * Phase separation * Polyhedral particles Subject RIV: JJ - Other Materials Impact factor: 2.289, year: 2011

  8. Asymmetric Flow Field Flow Fractionation of Aqueous C60 Nanoparticles with Size Determination by Dynamic Light Scattering and Quantification by Liquid Chromatography Atmospheric Pressure Photo-Ionization Mass Spectrometry

    Science.gov (United States)

    A size separation method was developed for aqueous C60 fullerene aggregates (aqu/C60) using asymmetric flow field flow fractionation (AF4) coupled to a dynamic light scattering detector in flow through mode. Surfactants, which are commonly used in AF4, were avoided as they may al...

  9. The study of dielectric properties of the endohedral fullerenes

    Science.gov (United States)

    Bhusal, Shusil

    Dielectric response of the metal nitride fullerenes is studied using the density functional theory at the all-electron level using generalized gradient approximation. The dielectric response is studied by computing the static dipole polarizabilities using the finite field method, i.e. by numerically differentiating the dipole moments with respect to electric field. The endohedral fullerenes studied in this work are Sc3N C68(6140), Sc3N C68(6146), Sc3N C70(7854), Sc3N C70(7960), Sc3N C76(17490), Sc3N C78(22010), Sc3N C80(31923), Sc3N C80(31924), Sc3N C82(39663), Sc3N C90(43), Sc3N C90(44), Sc3N C92(85), Sc3N C94(121), Sc3N C96(186), Sc3N C98(166). Using the Voronoi and Hirschfield approaches as implemented in our NRLMOL code, we determine the atomic contributions to the total polarizability. The site-specific contributions to the polarizability of endohedral fullerenes allowed us to determine the polarizability of two subsystems: the fullerene shell and the encapsulated Sc3N unit. Our results showed that the contributions to the total polarizability from the encapsulated Sc3N units are vanishingly small. Thus, the total polarizability of the endohedral fullerene is almost entirely due to the outer fullerene shell. These fullerenes are excellent molecular models of a Faraday cage.

  10. Charge Separation and Recombination in Small Band Gap Oligomer-Fullerene Triads

    NARCIS (Netherlands)

    Karsten, Bram P.; Bouwer, Ricardo K. M.; Hummelen, Jan C.; Williams, Rene M.; Janssen, Rene A. J.

    2010-01-01

    Synthesis and photophysics of a series of thiophene-thienopyrazine small band gap oligomers end-capped at both ends with C(60) are presented In these triads a photoinduced electron transfer reaction occurs between the oligomer as a donor and the fullerene as an acceptor Femtosecond photoinduced

  11. Linear-dendritic supramolecular complexes as nanoscale reaction vessels for "green" chemistry. Diels-Alder reactions between fullerene C60 and polycyclic aromatic hydrocarbons in aqueous medium.

    Science.gov (United States)

    Simonyan, Arsen; Gitsov, Ivan

    2008-10-21

    This study describes the first Diels-Alder (DA) reaction performed in aqueous medium with highly hydrophobic compounds-fullerene (C 60) as the dienophile and anthracene (An) or tetracene (Tet) as the dienes, respectively. The reactions are performed in nanocontainers, constructed by self-assembly of linear-dendritic amphiphilic copolymers with poly(ethylene glycol), PEG or poly(ethylene oxide), PEO as the hydrophilic blocks and poly(benzyl ether) monodendrons as the hydrophobic fragments: G3PEO13k, dG3 and dG2. Comparative studies under identical conditions are carried out with an amphiphilic linear-linear copolymer, poly(styrene)1800- block-PEO2100, PSt-PEO, and the nonionic surfactant Igepal CO-720, IP720. The binding affinity of supermolecules built of these amphiphiles toward the DA reagents decreases in the following order: G3PEO13k > dG3 > PSt-PEO > dG2 > IP720. The kinetic constant of binding is evaluated for tetracene and decreases in a similar fashion: 5 x 10 (-7) M/min (G3PEO13k), through 4 x 10 (-7) M/min (PSt-PEO) down to 1.5 x 10 (-7) M/min for IP720. The mobility of substrates encapsulated in the micellar core, estimated by pyrene fluorescence decay, is 95-121 ns for the micelles of the linear-dendritic copolymers and notably higher for PSt-PEO (152 ns), revealing the much denser interior of the linear analogue. The apparent kinetic constant for the DA reaction of C 60 and Tet within the G3PEO13k supermolecule in aqueous medium is markedly higher than in organic solvent (toluene), 208 vs 1.82 M /min. With G3PEO13k the conversions reach 49% for the DA reaction between C 60 and An, and 55% for C 60 and Tet. Besides the monoadduct (26.5% yield) the reaction with An produces exclusively increasing amounts of D 2 h -symmetric antipodal bis-adduct, whose yield reaches up to 22.5% after 48 h. In addition to the environmentally friendly conditions notable advantages of the synthetic strategy described are the extended stability of the linear

  12. Fullerenes as alternative acceptors by transfer doping of diamond surfaces; Fullerene als alternative Akzeptoren bei der Transferdotierung von Diamantoberflaechen

    Energy Technology Data Exchange (ETDEWEB)

    Strobel, Paul

    2008-06-06

    The topic of this thesis is the fullerene induced surface conductivity on hydrogen terminated diamond. A systematic investigation of C{sub 60}, C{sub 60}F{sub 18}, C{sub 60}F{sub 36} and C{sub 60}F{sub 48} as transfer dopants on hydrogenated diamond has been performed. For C{sub 60}, the doping mechanism is more accurately described as a charge exchange in an extreme type II heterojunction. On the other hand a molecular surface acceptor model that takes the degeneracy of holes and the electric field caused by charge separation into account has been performed for the case of C{sub 60}F{sub 48} in excellent agreement with experimental results. Using in situ Hall Effect measurements of air, C{sub 60}, and C{sub 60}F{sub 48} induced conductivity the sign of the charge carriers that dominate the transport properties was determined. At ambient temperature the hole mobility {mu} as a function of the induced charge carrier density p between p=5.10{sup 10} cm{sup -2} and p=3.10{sup 13} cm{sup -2} was measured. A maximum of the mobility of 130-150 cm{sup 2}V{sup -1}s{sup -1} occurs for p=2.10{sup 1} cm{sup -2}. Temperature dependent Hall measurements between 77 and 350 K show a non-activated, constant charge carrier density on all examinated samples, independently of the kind of adsorbates. On the other hand, both the conductivity and the mobility exhibit temperature dependence, varying with the charge carrier concentration. An essential part of this thesis addressed the investigation and the improvement of the thermal stability of the fullerene layers. In order to achieve the covalent attachment of C{sub 60}F{sub 48} to a hydrogen terminated diamond surface a process for controlled partially hydrolisation was developed. Functionalization with hydroxyl groups could be achieved by using a remote water vapour plasma at room temperature for a few seconds as demonstrated by photoelectron spectroscopy. Prolonged water plasma exposure, however, as well as annealing at temperatures

  13. Improving efficiency of pentacene/C60 based solar cells with mixed interlayers

    International Nuclear Information System (INIS)

    Hung, Kuang-Teng; Huang, Kuan-Ta; Hsiao, Chu-Yun; Shih, Chuan-Feng

    2011-01-01

    This work presents a modified architecture for conventional pentacene/fullerene (C 60 ) solar cells by inserting alternately deposited C 60 /pentacene interlayers (∼ 1-2 nm per layer). The cell parameters, the incident photon-to-current efficiency spectra and the atomic force microscopy were used to characterize devices that had different numbers of inserting layers. The power conversion efficiency (PCE) increased markedly from 0.77 to 1.60% as the number of the inserted pairs increased from zero to three. The PCE further increased to 1.73% after post-annealing. The interlayers formed an interpenetrating network, enlarging the area over which excitons dissociate. When the number of interlayers and post-annealing conditions were optimized, the resistance and the surface roughness were minimized. When the number of pairs was increased to five, cell performance was degraded. The mechanism by which the properties of the solar cells are related to the inserted layers is presented.

  14. Effect of collective response on electron capture and excitation in collisions of highly charged ions with fullerenes.

    Science.gov (United States)

    Kadhane, U; Misra, D; Singh, Y P; Tribedi, Lokesh C

    2003-03-07

    Projectile deexcitation Lyman x-ray emission following electron capture and K excitation has been studied in collisions of bare and Li-like sulphur ions (of energy 110 MeV) with fullerenes (C(60)/C(70)) and different gaseous targets. The intensity ratios of different Lyman x-ray lines in collisions with fullerenes are found to be substantially lower than those for the gas targets, both for capture and excitation. This has been explained in terms of a model based on "solidlike" effect, namely, wakefield induced stark mixing of the excited states populated via electron capture or K excitation: a collective phenomenon of plasmon excitation in the fullerenes under the influence of heavy, highly charged ions.

  15. Structure of fullerene aggregates in pyridine/water solutions by small-angle neutron scattering

    International Nuclear Information System (INIS)

    Aksenov, V.L.; Belushkin, A.V.; Avdeev, M.V.; Rosta, L.; Mihailovic, D.; Mrzel, A.; Serdyuk, I.N.; Timchenko, A.A.

    2001-01-01

    Results of small-angle neutron scattering experiments on fullerenes (C 60 ) in pyridine/water solutions are reported. They confirm conclusions of the previous studies, in particular, dynamic light scattering experiments. Aggregates with characteristic radius of about 20 nm are formed in the solutions. The contrast variation using different combinations of protonated/deuterated components (water and pyridine) of the solutions points to the small pyridine content inside the aggregates. This fact testifies that the aggregates consist of a massive fullerene core covered by a thin pyridine shell

  16. The impact of electrostatic interactions on ultrafast charge transfer at Ag 29 nanoclusters–fullerene and CdTe quantum dots–fullerene interfaces

    KAUST Repository

    Ahmed, Ghada H.

    2015-11-09

    A profound understanding of charge transfer (CT) at semiconductor quantum dots (QDs) and nanoclusters (NCs) interfaces is extremely important to optimize the energy conversion efficiency in QDs and NCs-based solar cell devices. Here, we report on the ground- and excited-state interactions at the interface of two different bimolecular non-covalent donor-acceptor (D-A) systems using steady-state and femtosecond transient absorption (fs-TA) spectroscopy with broadband capabilities. We systematically investigate the electrostatic interactions between the positively charged fullerene derivative C60-(N,N dimethylpyrrolidinium iodide) (CF) employed as an efficient molecular acceptor and two different donor molecules: Ag29 nanoclusters (NCs) and CdTe quantum dots (QDs). For comparison purposes, we also monitor the interaction of each donor molecule with the neutral fullerene derivative C60-(malonic acid)n, which has minimal electrostatic interactions. Our steady-state and time-resolved data demonstrate that both QDs and NCs have strong interfacial electrostatic interactions and dramatic fluorescence quenching when the CF derivative is present. In other words, our results reveal that only CF can be in close molecular proximity with the QDs and NCs, allowing ultrafast photoinduced CT to occur. It turned out that the intermolecular distances, electronic coupling and subsequently CT from the excited QDs or NCs to fullerene derivatives can be controlled by the interfacial electrostatic interactions. Our findings highlight some of the key variable components for optimizing CT at QDs and NCs interfaces, which can also be applied to other D-A systems that rely on interfacial CT. © The Royal Society of Chemistry 2016.

  17. Spectroscopic investigation of new fullerene based acceptors for organic solar cells; Spektroskopische Untersuchung neuartiger Fullerenakzeptoren fuer organische Solarzellen

    Energy Technology Data Exchange (ETDEWEB)

    Liedte, Moritz Nils

    2012-04-27

    The main topic of my thesis was the optical spectroscopy of accepters for organic bulk-heterojunction polymer-fullerene solar cells in the visible till near-infrared regime. Pure fullerene samples as well as blends of fullerenes with polymers were studied. Additionally measurements regarding the morphology, spin states and solar cell performance were done. The aims were to determine the ability of new molecules as acceptors for organic solar cells, to find and understand the photoinduced absorption signatures of optical excited anions on fullerene bulks of different sizes and finally to learn about the charge carrier generation process in polymer:Lu{sub 3}N rate at C{sub 80} blends and thus understand the origin of the comparable low current density in this devices, about 25 % less than for P3HT:PC{sub 61}BM solar cells. In our publications due to these topics we presented that the novel C{sub 70}-C{sub 70} dimer fullerenes are fine acceptors for polymer:fullerene solar cells, showing a better absorption coefficient around 500 nm than C{sub 60} based acceptors and high singlet-exciton quenching rates. Anion signatures for fullerene molecules of different sizes were clearly found for C{sub 60{sup -}} at 1.18 eV and for C{sub 70{sup -}} at 0.92 eV. Less clear are my findings regarding the signatures for C{sub 80{sup -}} and C{sub 84{sup -}}. Due to the low signal-to-noise ratio in these measurements and some unique properties of the available materials I was only able to indicate a range from 0.7 eV down to 0.4 eV for the optically detected anion signatures of these fullerenes. Still all fullerenes showed a red shift to lower energies for the anion signatures getting stronger the more carbon atoms the fullerenes were made of. The most detailed research in this thesis was done about the Lu{sub 3}N rate at C{sub 80} molecules application as electron acceptor in P3HT:Lu{sub 3}N rate at C{sub 80} solar cells. The use of this acceptor in combination with P3HT lead to a

  18. The quest for inorganic fullerenes

    Energy Technology Data Exchange (ETDEWEB)

    Pietsch, Susanne; Dollinger, Andreas; Strobel, Christoph H.; Ganteför, Gerd, E-mail: gerd.gantefoer@uni-konstanz.de, E-mail: ydkim91@skku.edu [Department of Physics, University of Konstanz, D-78457 Konstanz (Germany); Park, Eun Ji; Kim, Young Dok, E-mail: gerd.gantefoer@uni-konstanz.de, E-mail: ydkim91@skku.edu [Department of Chemistry, Sungkyunkwan University, 440-746 Suwon (Korea, Republic of); Seo, Hyun Ook [Center for Free-Electron Laser Science/DESY, D-22607 Hamburg (Germany); Idrobo, Juan-Carlos [Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States); Pennycook, Stephen J. [Department of Materials Science and Engineering, National University of Singapore, Singapore 117575 (Singapore)

    2015-10-07

    Experimental results of the search for inorganic fullerenes are presented. Mo{sub n}S{sub m}{sup −} and W{sub n}S{sub m}{sup −} clusters are generated with a pulsed arc cluster ion source equipped with an annealing stage. This is known to enhance fullerene formation in the case of carbon. Analogous to carbon, the mass spectra of the metal chalcogenide clusters produced in this way exhibit a bimodal structure. The species in the first maximum at low mass are known to be platelets. Here, the structure of the species in the second maximum is studied by anion photoelectron spectroscopy, scanning transmission electron microscopy, and scanning tunneling microcopy. All experimental results indicate a two-dimensional structure of these species and disagree with a three-dimensional fullerene-like geometry. A possible explanation for this preference of two-dimensional structures is the ability of a two-element material to saturate the dangling bonds at the edges of a platelet by excess atoms of one element. A platelet consisting of a single element only cannot do this. Accordingly, graphite and boron might be the only materials forming nano-spheres because they are the only single element materials assuming two-dimensional structures.

  19. Electronic transitions and band offsets in C60:SubPc and C60:MgPc on MoO3 studied by modulated surface photovoltage spectroscopy

    International Nuclear Information System (INIS)

    Fengler, S.; Dittrich, Th.; Rusu, M.

    2015-01-01

    Electronic transitions at interfaces between MoO 3 layers and organic layers of C 60 , SubPc, MgPc, and nano-composite layers of SubPc:C 60 and MgPc:C 60 have been studied by modulated surface photovoltage (SPV) spectroscopy. For all systems, time dependent and modulated SPV signals pointed to dissociation of excitons at the MoO 3 /organic layer interfaces with a separation of holes towards MoO 3 . The highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gaps (E HL ) of C 60 , SubPc, and MgPc and the effective E HL of SubPc:C 60 and MgPc:C 60 were measured. The offsets between the LUMO (ΔE L ) or HOMO (ΔE H ) bands were obtained with high precision and amounted to 0.33 or 0.73 eV for SubPc:C 60 , respectively, and to −0.33 or 0.67 eV for MgPc:C 60 , respectively. Exponential tails below E HL and most pronounced sub-bandgap transitions were characterized and ascribed to disorder and transitions from HOMO bands to unoccupied defect states

  20. Disorder effect on carrier mobility in Fullerene organic semiconductor

    International Nuclear Information System (INIS)

    Mendil, N; Daoudi, M; Berkai, Z; Belghachi, A

    2015-01-01

    The critical factor that limits the efficiencies of organic electronic devices is the low charge carrier mobility which is attributed to disorder in organic films. In this context, we have studied the effects of disorder on carrier mobility in organic Schottky diode of electrons for the fullerene (C 60 ). Our results show that the mobility is sensitive probes of structural phase transitions and order-disorder underlying C 60 . Where it is one reason behind the low mobility which it take as value 1.4x10 -2 cm 2 /V.s above critical temperature Tc =289K. (paper)

  1. Nanoscale control of reversible chemical reaction between fullerene C60 molecules using scanning tunneling microscope.

    Science.gov (United States)

    Nakaya, Masato; Kuwahara, Yuji; Aono, Masakazu; Nakayama, Tomonobu

    2011-04-01

    The nanoscale control of reversible chemical reactions, the polymerization and depolymerization between C60 molecules, has been investigated. Using a scanning tunneling microscope (STM), the polymerization and depolymerization can be controlled at designated positions in ultrathin films of C60 molecules. One of the two chemical reactions can be selectively induced by controlling the sample bias voltage (V(s)); the application of negative and positive values of V(s) results in polymerization and depolymerization, respectively. The selectivity between the two chemical reactions becomes extremely high when the thickness of the C60 film increases to more than three molecular layers. We conclude that STM-induced negative and positive electrostatic ionization are responsible for the control of the polymerization and depolymerization, respectively.

  2. From astrophysics to mesoscopic physics: a sightseeing tour in the world of clusters and fullerenes

    Science.gov (United States)

    Rosen, Arne; Ostling, Daniel; Apell, P.; Tomanek, D.

    1996-12-01

    The discovery of the fullerenes in 1985 by Kroto, Heath, O'Brien, Curl and Smalley and the development of a method for production of macroscopic amounts in 1990 by Kraetschmer, Lamb, Fostiropoulos and Huffman opened a new area of carbon research with possible production of new materials with unique properties. The field has developed further later on with discoveries of nanotubes, metal filled nanotubes, carbon onions and more recently metal covered fullerenes. All these new discoveries show how cluster science opens approaches to the area of meososcopic physics. The general trend is here in the direction from small to large contrary to the general trend of modern meososcopic physics or micro-electronics where the movement is from large to small. It is especially fascinating how the whole area of fullerene research was initiated by problems in astrophysics. Originally Kraetschmer and Huffman had the intention to explain an observed strong extinction form interstellar dust and produced in experiments special carbon soot with a characteristics optical absorption known as 'the camel hump smoke'. This paper gives a short overview of some of our more recent theoretical work of the electronic properties of C60, metal covered C60 and nanotubes. In addition some results are also presented of optical properties of metal covered C60 as a function of metal coverage.

  3. Molecular design of novel fullerene-based acceptors for enhancing the open circuit voltage in polymer solar cells

    Science.gov (United States)

    Tajbakhsh, Mahmood; Kariminasab, Mohaddeseh; Ganji, Masoud Darvish; Alinezhad, Heshmatollah

    2017-12-01

    Organic solar cells, especially bulk hetero-junction polymer solar cells (PSCs), are the most successful structures for applications in renewable energy. The dramatic improvement in the performance of PSCs has increased demand for new conjugated polymer donors and fullerene derivative acceptors. In the present study, quantum chemical calculations were performed for several representative fullerene derivatives in order to determine their frontier orbital energy levels and electronic structures, thereby helping to enhance their performance in PSC devices. We found correlations between the theoretical lowest unoccupied molecular orbital levels and electrophilicity index of various fullerenes with the experimental open circuit voltage of photovoltaic devices according to the poly(3-hexylthiophene) (P3HT):fullerene blend. The correlations between the structure and descriptors may facilitate screening of the best fullerene acceptor for the P3HT donor. Thus, we considered fullerenes with new functional groups and we predicted the output factors for the corresponding P3HT:fullerene blend devices. The results showed that fullerene derivatives based on thieno-o-quinodimethane-C60 with a methoxy group will have enhanced photovoltaic properties. Our results may facilitate the design of new fullerenes and the development of favorable acceptors for use in photovoltaic applications.

  4. Orthorhombic fulleride (CH3NH2)K3C60 close to Mott-Hubbard instability: Ab initio study

    Science.gov (United States)

    Potočnik, Anton; Manini, Nicola; Komelj, Matej; Tosatti, Erio; Arčon, Denis

    2012-08-01

    We study the electronic structure and magnetic interactions in methylamine-intercalated orthorhombic alkali-doped fullerene (CH3NH2)K3C60 within the density functional theory. As in the simpler ammonia intercalated compound (NH3)K3C60, the orthorhombic crystal-field anisotropy Δ lifts the t1u triple degeneracy at the Γ point and drives the system deep into the Mott-insulating phase. However, the computed Δ and conduction electron bandwidth W cannot alone account for the abnormally low experimental Néel temperature, TN=11 K, of the methylamine compound, compared to the much higher value TN=40 K of the ammonia one. Significant interactions between CH3NH2 and C603- are responsible for the stabilization of particular fullerene-cage distortions and the ensuing low-spin S=1/2 state. These interactions also seem to affect the magnetic properties, as interfullerene exchange interactions depend on the relative orientation of deformations of neighboring C603- molecules. For the ferro-orientational order of CH3NH2-K+ groups we find an apparent reduced dimensionality in magnetic exchange interactions, which may explain the suppressed Néel temperature. The disorder in exchange interactions caused by orientational disorder of CH3NH2-K+ groups could further contribute to this suppression.

  5. The third, molecular, form of carbon: fullerenes, carbon nanotubes and onions. Some physical properties of fullerites

    International Nuclear Information System (INIS)

    Zubov, V.I.

    2004-01-01

    A brief review is presented of the pre-history and discovery of fullerenes (and then carbon nanotubes) that make the third molecular form of carbon, and of various, predominantly physical, properties of fullerites, i.e. of crystals composed of fullerene molecules. Particular attention is being given to the intermolecular forces, especially at orientationally disordered phases. The Girifalco potential is presented for eight fullerenes from C 28 to C 96 and its generalization is made for the interactions between the different fullerene molecules, C m and C n . The thermodynamics properties of the high-temperature modifications of a family of the fullerites, from C 36 up to C 96 , calculated in equilibrium with their saturated vapors on the basis of the correlative method of the unsymmetrized self-consistent field that enables one to take into account the strong anharmonicity of the lattice vibrations, are discussed. The calculations were accomplished up to the temperature of loss of stability (spinodal point) T s . We compare our results with available experimental data. The behaviour of some characteristics is considered in their dependence on the number of atoms in the molecule. Using the Lindermann's melting criterion we estimate a possible melting curve for the C 60 fullerite. (orig.)

  6. Ability of Fullerene to Accumulate Hydrogen

    Directory of Open Access Journals (Sweden)

    Bubenchikov Mikhail A

    2016-01-01

    Full Text Available In the present paper, using a modification of the LJ-potential and the continuum approach, we define С60-H2 (He potentials, as well as interaction energy of two fullerene particles. The proposed approach allows to calculate interactions between carbon structures of any character (wavy graphenes, nanotubes, etc.. The obtained results allowed to localize global sorption zones both inside the particle and on the outer surface of the fullerene.

  7. Free Carrier Generation in Fullerene Acceptors and Its Effect on Polymer Photovoltaics

    KAUST Repository

    Burkhard, George F.; Hoke, Eric T.; Beiley, Zach M.; McGehee, Michael D.

    2012-01-01

    Early research on C60 led to the discovery that the absorption of photons with energy greater than 2.35 eV by bulk C60 produces free charge carriers at room temperature. We find that not only is this also true for many of the soluble fullerene derivatives commonly used in organic photovoltaics, but also that the presence of these free carriers has significant implications for the modeling, characterization, and performance of devices made with these materials. We demonstrate that the discrepancy between absorption and quantum efficiency spectra in P3HT:PCBM is due to recombination of such free carriers in large PCBM domains before they can be separated at a donor/acceptor interface. Since most theories assume that all free charges result from the separation of excitons at a donor/acceptor interface, the presence of free carrier generation in fullerenes can have a significant impact on the interpretation of data generated by numerous field-dependent techniques. © 2012 American Chemical Society.

  8. Free Carrier Generation in Fullerene Acceptors and Its Effect on Polymer Photovoltaics

    KAUST Repository

    Burkhard, George F.

    2012-12-20

    Early research on C60 led to the discovery that the absorption of photons with energy greater than 2.35 eV by bulk C60 produces free charge carriers at room temperature. We find that not only is this also true for many of the soluble fullerene derivatives commonly used in organic photovoltaics, but also that the presence of these free carriers has significant implications for the modeling, characterization, and performance of devices made with these materials. We demonstrate that the discrepancy between absorption and quantum efficiency spectra in P3HT:PCBM is due to recombination of such free carriers in large PCBM domains before they can be separated at a donor/acceptor interface. Since most theories assume that all free charges result from the separation of excitons at a donor/acceptor interface, the presence of free carrier generation in fullerenes can have a significant impact on the interpretation of data generated by numerous field-dependent techniques. © 2012 American Chemical Society.

  9. A Tunable Cyclic Container: Guest-Induced Conformational Switching, Efficient Guest Exchange, and Selective Isolation of C70 from a Fullerene Mixture.

    Science.gov (United States)

    Mondal, Pritam; Rath, Sankar Prasad

    2017-07-18

    An adaptable cyclic porphyrin dimer with highly flexible linkers has been used as an artificial molecular container that can efficiently encapsulate various aromatic guests (TCNQ/C 60 /C 70 ) through strong π-π interactions by adjusting its cavity size and conformation. The planar aromatic guest (TCNQ) can be easily and selectively exchanged with larger aromatic guests (C 60 /C 70 ). During the guest-exchange process, the two porphyrin rings switch their relative orientation according to the size and shape of the guests. This behavior of the cyclic container has been thoroughly investigated by using UV/Vis spectroscopy, NMR spectroscopy, and X-ray crystal structure determination of the host-guest assemblies. The electrochemical and photophysical studies demonstrated the occurrence of photoinduced electron transfer from bisporphyrin to TCNQ/C 60 /C 70 in the respective host-guest assemblies. The cyclic host can form complexes with C 60 and C 70 with association constants of (2.8±0.2)×10 5 and (1.9±0.3)×10 8  m -1 , respectively; the latter value represents the highest binding affinity for C 70 reported so far for zinc(II) bisporphyrinic receptors. This high selectivity for the binding of C 70 versus C 60 allows the easy extraction and efficient isolation of C 70 from a C 60 /C 70 fullerene mixture. Experimental evidence was substantiated by DFT calculations. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Percolation transition in carbon composite on the basis of fullerenes and exfoliated graphite

    Science.gov (United States)

    Berezkin, V. I.; Popov, V. V.

    2018-01-01

    The electrical conductivity of a carbon composite on the basis of C60 fullerenes and exfoliated graphite is investigated in the range of relative contents of components from 0 to 100%. The samples are obtained by the thermal treatment of the initial dispersed mixtures in vacuum in the diffusion-adsorption process and their further cold pressing. The resistivity of the samples gradually increases with an increase in the fraction of fullerenes, and a sharp transition from the conductive state to the dielectric one is observed after achieving certain concentrations of C60. The interpretation of the results within the percolation theory makes it possible to evaluate the percolation threshold (expressed as a relative content of graphite) as equal to 4.45 wt % and the critical conductivity index as equal to 1.85 (which is typical for three-dimensional twocomponent disordered media including those having pores).

  11. Ejecting intact large molecular structures by C{sub 60} ion impact upon bio-organic solids; Ejection de tres grandes structures moleculaires intactes par impact de C{sub 60} sur des solides bioorganiques

    Energy Technology Data Exchange (ETDEWEB)

    Brunelle, A.; Della Negra, S.; Deprun, C.; Depauw, J.; Jacquet, D.; Le Beyec, Y.; Pautrat, N. [Experimental Research Division, Inst. de Physique Nucleaire, Paris-11 Univ., 91 - Orsay (France); Haakansson, P. [Division of Ion Physics, Angstrom Laboratory, Uppsala Univ. Uppsala (Sweden)

    1999-11-01

    C{sub 60} molecules accelerated to MeV energies (20 MeV) have been used to induce the desorption-ionization of large bio-molecules from solid samples. In the case of the trypsin molecules, the secondary molecular ion emission yield is about two orders of magnitude larger than with MeV atomic ions. This is a consequence of the very high energy density deposited in solids by 20 MeV C{sub 60} projectiles that gives rise to a large amount of matter ejected after each impact. Although time-of-flight mass spectra can be recorded within a few seconds, it is more the mechanistic aspects in comparison with other particle induced desorption methods, which are the objective of these first results with energetic fullerenes. (authors) 1 fig.

  12. THERMOOXIDATIVE STABILITY OF JET FUEL WITH FULLERENES AS AN ADDITIVE

    Directory of Open Access Journals (Sweden)

    С.В. Іванов

    2012-10-01

    Full Text Available  Heating of fuels in presence of oxygen reduces their thermal-oxidative stability, leads to a solid phase in the form of sludge and tar, which, sedimented at the details of the fuel system, change its characteristics and cause contamination of fuel filters and injectors, spool control sticking, reduce efficiency of heat exchangers. Nanomaterials, performance of which is considerably superior to the natural materials, are the basis for the movement of humanity's progress. Therefore, with a develpoment of technologies it has become necessary to carry out a research of modified additives – fullerens, to improve an oxidative stability of fuels. We have carried out an investigation of thermal-oxidative stability of fuel RT as a function of additive C60 concentration. The results has shown that even 0,043 g/l fullerene addition as an antioxidant, reduces the amount of sediment in the fuel almost by half. Usage of fullerenes for improvement of petroleum products performance properties is a promising area of research.

  13. Quantitative FT-IR Analysis for Chondritic Meteorites: Search for C_60 in Meteorites

    Directory of Open Access Journals (Sweden)

    Chunglee Kim

    1998-06-01

    Full Text Available Infrared absorption spectra of 9 bulk samples and 3 acid residues of meteorites were obtained in the mid-infrared region (4000 ~ 400 cm^(-1. From the known composition of meteorites studied, the possible absorption modes were investigated. Most bands of bulk samples occur in the region below 1200 cm^(-1 and they are due to metallic oxides and silicates. The spectra of each group can be distinguished by its own characteristic bands. Acid residues show very distinct features from their bulk samples, and absorption bands due to organic compounds are not evident in their spectra. Quantitative analyses for two carbonaceous (Allende CV3 and Murchison CM2 and one ordinary (Carraweena L3.9 chondrites were performed for the presence of fullerene (C_60 in the meteorites. We calculated the concentration of C_60 in the acid residues by curvefitting the spectra with Gaussian functions. The upper limit of C_60 concentration in these meteorites appears to be less than an order of a few hundred ppm.

  14. Analysis of Co-Tunneling Current in Fullerene Single-Electron Transistor

    Science.gov (United States)

    KhademHosseini, Vahideh; Dideban, Daryoosh; Ahmadi, MohammadTaghi; Ismail, Razali

    2018-05-01

    Single-electron transistors (SETs) are nano devices which can be used in low-power electronic systems. They operate based on coulomb blockade effect. This phenomenon controls single-electron tunneling and it switches the current in SET. On the other hand, co-tunneling process increases leakage current, so it reduces main current and reliability of SET. Due to co-tunneling phenomenon, main characteristics of fullerene SET with multiple islands are modelled in this research. Its performance is compared with silicon SET and consequently, research result reports that fullerene SET has lower leakage current and higher reliability than silicon counterpart. Based on the presented model, lower co-tunneling current is achieved by selection of fullerene as SET island material which leads to smaller value of the leakage current. Moreover, island length and the number of islands can affect on co-tunneling and then they tune the current flow in SET.

  15. Largely enhanced thermal and mechanical properties of polymer nanocomposites via incorporating C60@graphene nanocarbon hybrid

    International Nuclear Information System (INIS)

    Song, Ping’an; Liu, Lina; Yu, Youming; Huang, Guobo; Guo, Qipeng

    2013-01-01

    Although considerable progress has been achieved to create advanced polymer nanocomposites using nanocarbons including fullerene (C 60 ) and graphene, it remains a major challenge to effectively disperse them in a polymer matrix and to fully exert their extraordinary properties. Here we report a novel approach to fabricate the C 60 @graphene nanocarbon hybrid (C 60 : ∼47.9 wt%, graphene: ∼35.1%) via three-step reactions. The presence of C 60 on a graphene sheet surface can effectively prevent the aggregation of the latter which in turn helps the dispersion of the former in a polymer matrix during melt-processing. C 60 @graphene is found to be uniformly dispersed in a polypropylene (PP) matrix. Compared with pristine C 60 or graphene, C 60 @graphene further improves the thermal stability and mechanical properties of PP. The incorporation of 2.0 wt% C 60 @graphene (relative to PP) can remarkably increase the initial degradation temperature by around 59 ° C and simultaneously enhance the tensile strength and Young’s modulus by 67% and 76%, respectively, all of which are higher than those of corresponding PP/C 60 (graphene) nanocomposites. These significant performance improvements are mainly due to the free-radical-trapping effect of C 60 , and the thermal barrier and reinforcing effects of graphene nanosheets as well as the effective stress load transfer. This work provides a new methodology to design multifunctional nanohybrids for creating advanced materials. (paper)

  16. Evolution of the electronic structure of C{sub 60}/La{sub 0.67}Sr{sub 0.33}MnO{sub 3} interface

    Energy Technology Data Exchange (ETDEWEB)

    Xie, Haipeng; Niu, Dongmei, E-mail: mayee@csu.edu.cn, E-mail: ygao@pas.rochester.edu; Lyu, Lu; Zhang, Hong; Zhang, Yuhe; Liu, Peng [Institute of Super-Microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics, Central South University, Changsha, Hunan 410083 (China); Wang, Peng; Wu, Di [National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093 (China); Gao, Yongli, E-mail: mayee@csu.edu.cn, E-mail: ygao@pas.rochester.edu [Institute of Super-Microstructure and Ultrafast Process in Advanced Materials, School of Physics and Electronics, Central South University, Changsha, Hunan 410083 (China); Department of Physics and Astronomy, University of Rochester, Rochester, New York 14627 (United States)

    2016-01-04

    The evolution of the electronic structure at the interface between fullerene (C{sub 60}) and La{sub 0.67}Sr{sub 0.33}MnO{sub 3} (LSMO) has been investigated with ultraviolet photoemission spectroscopy and X-ray photoemission spectroscopy. There is a 0.61 eV barrier for the electrons to be injected from LSMO to C{sub 60}. The energy bands keep bending upward with increasing C{sub 60} thickness. A total energy bending of 0.72 eV is observed, changing the C{sub 60} film from n-type to p-type. The n-p transition is ascribed to the diffusion of oxygen from LSMO to C{sub 60} which subsequently strips electrons from C{sub 60}, making the latter p-type. Our results suggest a buffer layer be inserted between the LSMO and C{sub 60} to lower the interface electron barrier and prevent deterioration of the C{sub 60} film in related spintronic devices.

  17. Hydromagnetic slip flow of water based nano-fluids past a wedge with convective surface in the presence of heat generation (or) absorption

    International Nuclear Information System (INIS)

    Rahman, M.M.; Al-Lawatia, M.A.; Eltayeb, I.A.; Al-Salti, N.

    2012-01-01

    Heat transfer characteristics of a two-dimensional steady hydromagnetic slip flow of water based nano-fluids (TiO 2 -water, Al 2 O 3 -water, and Cu-water) over a wedge with convective surface taking into account the effects of heat generation (or absorption) has been investigated numerically. The local similarity solutions are obtained by using very robust computer algebra software MATLAB and presented graphically as well as in a tabular form. The results show that nano-fluid velocity is lower than the velocity of the base fluid and the existence of the nano-fluid leads to the thinning of the hydrodynamic boundary layer. The rate of shear stress is significantly influenced by the surface convection parameter and the slip parameter. It is higher for nano-fluids than the base fluid. The results also show that within the boundary layer the temperature of the nano-fluid is higher than the temperature of the base fluid. The rate of heat transfer is found to increase with the increase of the surface convection and the slip parameters. Addition of nano-particles to the base fluid induces the rate of heat transfer. The rate of heat transfer in the Cu-water nano-fluid is found to be higher than the rate of heat transfer in the TiO 2 -water and Al 2 O 3 -water nano-fluids. (authors)

  18. Steady-state pool boiling heat transfer on nicr wire surface submerged in Al2O3 nano-fluids

    International Nuclear Information System (INIS)

    Dereje Shiferaw; Hyun Sun Park; Bal Raj Sehgal

    2005-01-01

    Full text of publication follows: nano-fluids, or conventional liquids, e.g., water, with small concentration of nano-particles uniformly suspended, have attracted attention as a new heat transport medium with enhanced thermo-physical properties. Up to the present, only exploratory experiments on nano-fluids have been reported. Das et al (Int. J. Heat Mass Transfer 43, pp 3701-3707, 2003) conducted boiling experiments with water containing 38 nm Al 2 O 3 nano-particles. They observed deterioration in the nucleate boiling heat transfer due to the deposition of nano-particles. Boiling experiments conducted by Vassallo et al (Int. J. Heat Mass Transfer 47, pp 407-411, 2004) using silica nano-fluid using 0.4 mm diameter NiCr wire showed three times higher critical heat flux (CHF) and the wire traversed the film boiling region before it failed. Another independent experiment performed on 1 cm 2 square plate with a very low concentration of nano-particles ranging from 0.01 to 0.05 g/liter and at under pressure (2.89 psia), nano-fluids resulted in drastic 2∼3 times enhancement of the CHF (You and Kim, Appl. Phys. Lett. 83. No 16, 2003). However in all the aforementioned studies no appropriate explanation of the CHF enhancement has been advanced. The measured 2-3 times higher critical heat flux for very dilute nano-fluids may have high significance if such nano-fluids could be employed in heat transport systems. Recently, we investigated the effect of nano-particles on film boiling, which governs heat transfer during accident conditions in a reactor plant, e.g., in coolability of a degraded core, or a particulate debris bed or a core melt, and in steam explosions. Our previous experiments performed on film boiling in nano-fluids having larger concentrations of 5, 10, and 20 g/liter than those in You's experiments showed that the nano-fluids lower the film boiling temperature, decrease the film boiling heat transfer and provide a much thicker and more stable film than

  19. Ultrafast spectroscopic investigation of a fullerene poly(3-hexylthiophene) dyad

    Science.gov (United States)

    Banerji, Natalie; Seifter, Jason; Wang, Mingfeng; Vauthey, Eric; Wudl, Fred; Heeger, Alan J.

    2011-08-01

    We present the femtosecond spectroscopic investigation of a covalently linked dyad, PCB-P3HT, formed by a segment of the conjugated polymer P3HT (regioregular poly(3-hexylthiophene)) that is end capped with the fullerene derivative PCB ([6,6]-phenyl-C61-butyric acid ester), adapted from PCBM. The fluorescence of the P3HT segment in tetrahydrofuran (THF) solution is reduced by 64% in the dyad compared to a control compound without attached fullerene (P3HT-OH). Fluorescence upconversion measurements reveal that the partial fluorescence quenching of PCB-P3HT in THF is multiphasic and occurs on an average time scale of 100 ps, in parallel to excited-state relaxation processes. Judging from ultrafast transient absorption experiments, the origin of the quenching is excitation energy transfer from the P3HT donor to the PCB acceptor. Due to the much higher solubility of P3HT compared to PCB in THF, the PCB-P3HT dyad molecules self-assemble into micelles. When pure C60 is added to the solution, it is incorporated into the fullerene-rich center of the micelles. This dramatically increases the solubility of C60 but does not lead to significant additional quenching of the P3HT fluorescence by the C60 contained in the micelles. In PCB-P3HT thin films drop-cast from THF, the micelle structure is conserved. In contrast to solution, quantitative and ultrafast (microscopy images. Ultrafast charge separation occurs also for the fibrous morphology, but the transient absorption experiments show fast loss of part of the charge carriers due to intensity-induced recombination and annihilation processes and monomolecular interfacial trap-mediated or geminate recombination. The yield of the long-lived charge carriers in the highly organized fibers is however comparable to that obtained with annealed P3HT:PCBM blends. PCB-P3HT can therefore be considered as an active material in organic photovoltaic devices.

  20. Fullerene-based one-dimensional crystalline nanopolymer formed through topochemical transformation of the parent nanowire

    DEFF Research Database (Denmark)

    Geng, Junfeng; Solov'yov, Ilia; Reid, David G.

    2010-01-01

    Large-scale practical applications of fullerene (C_60) in nanodevices could be significantly facilitated if the commercially available micrometer-scale raw C_60 powder were further processed into a one-dimensional nanowire-related polymer displaying covalent bonding as molecular interlinks...... chromatography, mass spectrometry and ^13C nuclear magnetic resonance evidence is provided for the nature of the covalent bonding mode adopted by the polymeric chains. Theoretical analysis based on detailed calculations of the reaction energetics and structural analysis provides an in-depth understanding...

  1. Mechanochemical Preparation of Stable Sub-100 nm γ-Cyclodextrin:Buckminsterfullerene (C60) Nanoparticles by Electrostatic or Steric Stabilization.

    Science.gov (United States)

    Van Guyse, Joachim F R; de la Rosa, Victor R; Hoogenboom, Richard

    2018-02-21

    Buckminster fullerene (C 60 )'s main hurdle to enter the field of biomedicine is its low bioavailability, which results from its extremely low water solubility. A well-known approach to increase the water solubility of C 60 is by complexation with γ-cyclodextrins. However, the formed complexes are not stable in time as they rapidly aggregate and eventually precipitate due to attractive intermolecular forces, a common problem in inclusion complexes of cyclodextrins. In this study we attempt to overcome the attractive intermolecular forces between the complexes by designing custom γ-cyclodextrin (γCD)-based supramolecular hosts for C 60 that inhibit the aggregation found in native γCD-C 60 complexes. The approach entails the introduction of either repulsive electrostatic forces or increased steric hindrance to prevent aggregation, thus enhancing the biomedical application potential of C 60 . These modifications have led to new sub-100 nm nanostructures that show long-term stability in solution. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. Dynamically fluctuating electric dipole moments in fullerene-based magnets.

    Science.gov (United States)

    Kambe, Takashi; Oshima, Kokichi

    2014-09-19

    We report here the direct evidence of the existence of a permanent electric dipole moment in both crystal phases of a fullerene-based magnet--the ferromagnetic α-phase and the antiferromagnetic α'-phase of tetra-kis-(dimethylamino)-ethylene-C60 (TDAE-C60)--as determined by dielectric measurements. We propose that the permanent electric dipole originates from the pairing of a TDAE molecule with surrounding C60 molecules. The two polymorphs exhibit clear differences in their dielectric responses at room temperature and during the freezing process with dynamically fluctuating electric dipole moments, although no difference in their room-temperature structures has been previously observed. This result implies that two polymorphs have different local environment around the molecules. In particular, the ferromagnetism of the α-phase is founded on the homogeneous molecule displacement and orientational ordering. The formation of the different phases with respect to the different rotational states in the Jahn-Teller distorted C60s is also discussed.

  3. Subcooled film boiling heat transfer on a high temperature sphere in very dilute Al2O3 nano-fluids

    International Nuclear Information System (INIS)

    Hyun Sun Park; Dereje Shiferaw; Bal Raj Sehgal

    2005-01-01

    Full text of publication follows: nano-fluids, or conventional liquids, e.g., water, with small concentration of nano-particles uniformly suspended, have attracted attention as a new heat transport medium with enhanced thermo-physical properties. Up to the present, only exploratory experiments on nano-fluids have been reported. Das et al (Int. J. Heat Mass Transfer 43, pp 3701-3707, 2003) conducted boiling experiments with water containing 38 nm Al 2 O 3 nano-particles. They observed deterioration in the nucleate boiling heat transfer due to the deposition of nano-particles. Boiling experiments conducted by Vassallo et al (Int. J. Heat Mass Transfer 47, pp 407-411, 2004) using silica nano-fluid using 0.4 mm diameter NiCr wire showed three times higher critical heat flux (CHF) and the wire traversed the film boiling region before it failed. Another independent experiment performed on 1 cm 2 square plate with a very low concentration of nano-particles ranging from 0.01 to 0.05 g/liter and at under pressure (2.89 psia), nano-fluids resulted in drastic 2∼3 times enhancement of the CHF (You and Kim, Appl. Phys. Lett. 83. No 16, 2003). However in all the aforementioned studies no appropriate explanation of the CHF enhancement has been advanced. The measured 2-3 times higher critical heat flux for very dilute nano-fluids may have high significance if such nano-fluids could be employed in heat transport systems. Recently, we investigated the effect of nano-particles on film boiling, which governs heat transfer during accident conditions in a reactor plant, e.g., in coolability of a degraded core, or a particulate debris bed or a core melt, and in steam explosions. Our previous experiments performed on film boiling in nano-fluids having larger concentrations of 5, 10, and 20 g/liter than those in You's experiments showed that the nano-fluids lower the film boiling temperature, decrease the film boiling heat transfer and provide a much thicker and more stable film than

  4. Fullerenes vs fulleroids. Understanding their relative energies

    Energy Technology Data Exchange (ETDEWEB)

    Warner, P.M. (Northeastern Univ., Boston, MA (United States))

    1994-11-30

    Both force-field (MMPI) and AMI (restricted and unrestricted HF) calculations are herein used to investigate the underlying reasons for the fullerene-fulleroid structural dichotomies observed in carbene, silylene, nitrene, and oxygen adducts of C[sub 60]. Via the investigation of a series of model systems, it is demonstrated that curvature actually favors the open, fulleroid structure; this effect of curvature on the norcaradiene-cycloheptatriene equilibrium is general. Strategies for the creation of 6,6-bridged fulleroids are suggested. 29 refs., 6 tabs.

  5. Finite element analysis-based design of a fluid-flow control nano-valve

    International Nuclear Information System (INIS)

    Grujicic, M.; Cao, G.; Pandurangan, B.; Roy, W.N.

    2005-01-01

    A finite element method-based procedure is developed for the design of molecularly functionalized nano-size devices. The procedure is aimed at the single-walled carbon nano-tubes (SWCNTs) used in the construction of such nano-devices and utilizes spatially varying nodal forces to represent electrostatic interactions between the charged groups of the functionalizing molecules. The procedure is next applied to the design of a fluid-flow control nano-valve. The results obtained suggest that the finite element-based procedure yields the results, which are very similar to their molecular modeling counterparts for small-size nano-valves, for which both types of analyses are feasible. The procedure is finally applied to optimize the design of a larger-size nano-valve, for which the molecular modeling approach is not practical

  6. Impact of MoO3 interlayer on the energy level alignment of pentacene-C60 heterostructure.

    Science.gov (United States)

    Zou, Ye; Mao, Hongying; Meng, Qing; Zhu, Daoben

    2016-02-28

    Using in situ ultraviolet photoelectron spectroscopy, the electronic structure evolutions at the interface between pentacene and fullerene (C60), a classical organic donor-acceptor heterostructure in organic electronic devices, on indium-tin oxide (ITO) and MoO3 modified ITO substrates have been investigated. The insertion of a thin layer MoO3 has a significant impact on the interfacial energy level alignment of pentacene-C60 heterostructure. For the deposition of C60 on pentacene, the energy difference between the highest occupied molecular orbital of donor and the lowest unoccupied molecular orbital of acceptor (HOMO(D)-LUMO(A)) offset of C60/pentacene heterostructure increased from 0.86 eV to 1.54 eV after the insertion of a thin layer MoO3 on ITO. In the inverted heterostructrure where pentacene was deposited on C60, the HOMO(D)-LUMO(A) offset of pentacene/C60 heterostructure increased from 1.32 to 2.20 eV after MoO3 modification on ITO. The significant difference of HOMO(D)-LUMO(A) offset shows the feasibility to optimize organic electronic device performance through interfacial engineering approaches, such as the insertion of a thin layer high work function MoO3 films.

  7. Accurate density-functional calculations on large systems: Fullerenes and magnetic clusters

    International Nuclear Information System (INIS)

    Dunlap, B.I.

    1996-01-01

    Efforts to accurately compute all-electron density-functional energies for large molecules and clusters using Gaussian basis sets will be reviewed. The foundation of this effort, variational fitting, will be described and followed by three applications of the method. The first application concerns fullerenes. When first discovered, C 60 is quite unstable relative to the higher fullerenes. In addition, to raising questions about the relative abundance of the various fullerenes, this work conflicted with the then state-of-the art density-funcitonal calculations on crystalline graphite. Now high accuracy molecular and band structure calculations are in fairly good agreement. Second, we have used these methods to design transition metal clusters having the highest magnetic moment by maximizing the symmetry-required degeneracy of the one-electron orbitals. Most recently, we have developed accurate, variational generalized-gradient approximation (GGA) forces for use in geometry optimization of clusters and in molecular-dynamics simulations of friction. The GGA optimized geometries of a number of large clusters will be given

  8. Adsorption characteristics of heat-treated fullerene nano-whiskers

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Z-M [Energy Storage Materials Group, Energy Technology Research Institute, National Institute of Advanced Industrial Science and Technology, 16-1 Onogawa, Tsukuba, Ibaraki 305-8569 (Japan); Kato, R; Hotta, K; Miyazawa, K [Fullerene Engineering Group, Advanced Nano Materials Laboratory, National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044 (Japan)], E-mail: zm-wang@aist.go.jp

    2009-04-01

    Fullerene nanowhiskers (FNWs) were synthesized by the liquid-liquid interfacial precipitation method and the adsorption properties of their heat-treated samples were characterized. It was found that vacuum-annealed FNWs at a high temperature are of microporous materials and, especially, ultramicropores are highly developed in these materials. Porosities even remain in samples after heat treatment at a temperature higher than 2273 K. The presence of ultramicroporosity is indicative of the molecular sieving properties of the vacuum-annealed FNW materials, suggesting the possibilities of their application as new materials for gas separation and gas storage.

  9. Organic-Inorganic Nanostructure Architecture via Directly Capping Fullerenes onto Quantum Dots.

    Science.gov (United States)

    Lee, Jae Kwan; Kim, Jonggi; Yang, Changduk

    2011-12-01

    A new form of fullerene-capped CdSe nanoparticles (PCBA-capped CdSe NPs), using carboxylate ligands with [60]fullerene capping groups that provides an effective synthetic methodology to attach fullerenes noncovalently to CdSe, is presented for usage in nanotechnology and photoelectric fields. Interestingly, either the internal charge transfer or the energy transfer in the hybrid material contributes to photoluminescence (PL) quenching of the CdSe moieties.

  10. Local elastic properties of nano-confined fluids: A density functional study

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Zongli, E-mail: zongli_sun@163.com [Science and Technology College, North China Electric Power University, Baoding 071051 (China); Kang, Yanshuang [College of Science, Agriculture University of Hebei, Baoding 071001 (China)

    2014-05-01

    The understanding of mechanical properties of confined fluids is essential for modeling and manipulating of nano-scaled systems. Unlike the uniform phase, the confined fluids usually display different features in structure and related properties. Due to the presence of the confining geometry, the density profile and many physical and chemical properties may be position-dependent. The aim of our research is to derive an expression for the local elastic property by using the classical elastic theory. Both the bulk and shear moduli are expressed as functional of density of particle. The theoretical result derived is applied to the Lennard-Jones fluids confined in nano-cavity. Comparison of our numerical result and the simulation result is made and qualitative agreement is observed. Further, influence of bulk density, temperature and external potential on moduli is calculated and the physical mechanism is analyzed. Relationship between contact modulus and the interfacial tension is also calculated. Their opposite trend with temperature is observed.

  11. Local elastic properties of nano-confined fluids: A density functional study

    International Nuclear Information System (INIS)

    Sun, Zongli; Kang, Yanshuang

    2014-01-01

    The understanding of mechanical properties of confined fluids is essential for modeling and manipulating of nano-scaled systems. Unlike the uniform phase, the confined fluids usually display different features in structure and related properties. Due to the presence of the confining geometry, the density profile and many physical and chemical properties may be position-dependent. The aim of our research is to derive an expression for the local elastic property by using the classical elastic theory. Both the bulk and shear moduli are expressed as functional of density of particle. The theoretical result derived is applied to the Lennard-Jones fluids confined in nano-cavity. Comparison of our numerical result and the simulation result is made and qualitative agreement is observed. Further, influence of bulk density, temperature and external potential on moduli is calculated and the physical mechanism is analyzed. Relationship between contact modulus and the interfacial tension is also calculated. Their opposite trend with temperature is observed.

  12. Stable Au-C bonds to the substrate for fullerene-based nanostructures

    Czech Academy of Sciences Publication Activity Database

    Chutora, Taras; López, Roso Redondo Jesús R.; De La Torre Cerdeño, Bruno; Švec, Martin; Jelínek, Pavel; Vázquez, Héctor

    2017-01-01

    Roč. 8, č. 1 (2017), s. 1073-1079 ISSN 2190-4286 R&D Projects: GA ČR GA15-19672S Institutional support: RVO:68378271 Keywords : Au-C bonds * density functional theory (DFT) * fullerenes * scanning tunneling microscopy (STM) * sputtering Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 3.127, year: 2016

  13. Quantum fluctuations of a fullerene cage modulate its internal magnetic environment.

    Science.gov (United States)

    Kawatsu, Tsutomu; Tachikawa, Masanori

    2018-01-17

    To investigate the effect of quantum fluctuations on the magnetic environment inside a C 60 fullerene cage, we have calculated the nuclear magnetic shielding constant of protons in H 2 @C 60 and HD@C 60 systems by on-the-fly ab initio path integral simulation, including both thermal and nuclear quantum effects. The most dominant upfield from an isolated hydrogen molecule occurs due to the diamagnetic current of the C 60 cage, which is partly cancelled by the paramagnetic current, where the paramagnetic contribution is enlarged by the zero-point vibrational fluctuation of the C 60 carbon backbone structure via a widely distributed HOMO-LUMO gap. This quantum modulation mechanism of the nuclear magnetic shielding constant is newly proposed. Because this quantum effect is independent of the difference between H 2 and HD, the H 2 /HD isotope shift occurs in spite of the C 60 cage. The nuclear magnetic constants computed for H 2 @C 60 and HD@C 60 are 32.047 and 32.081 ppm, respectively, which are in reasonable agreement with the corresponding values of 32.19 and 32.23 ppm estimated from the experimental values of the chemical shifts.

  14. Preparation and characterization of nano fluids: Influence of variables on its stability, agglomeration state and physical properties

    International Nuclear Information System (INIS)

    Mondragon, R.; Julia, J. E.; Barba, A.; Jarque, J. C.

    2014-01-01

    In recent years it has spread the use of suspensions containing nano metre sized particles, known as nano fluids, in many applications owing the good properties having nanocrystalline materials. One of the main advantages of using nano fluids is its high stability, which causes the particles do not settle over long periods of time. This stability depends on the preparation conditions such as pH, the presence of electrolytes or the solids content. Moreover, there are a number of physical properties which are influenced and altered by agglomeration of the particles. This article will analyze all the variables that affect agglomeration of the particles, nano fluids stability and properties from which it can obtain information on the state of suspension. It then lays out the different methods of dispersion of nanoparticles and their effectiveness. (Author)

  15. Effects of alkyl chain length and substituent pattern of fullerene bis-adducts on film structures and photovoltaic properties of bulk heterojunction solar cells.

    Science.gov (United States)

    Tao, Ran; Umeyama, Tomokazu; Kurotobi, Kei; Imahori, Hiroshi

    2014-10-08

    A series of alkoxycarbonyl-substituted dihydronaphthyl-based [60]fullerene bis-adduct derivatives (denoted as C2BA, C4BA, and C6BA with the alkyl chain of ethyl, n-butyl, and n-hexyl, respectively) have been synthesized to investigate the effects of alkyl chain length and substituent pattern of fullerene bis-adducts on the film structures and photovoltaic properties of bulk heterojunction polymer solar cells. The shorter alkyl chain length caused lower solubility of the fullerene bis-adducts (C6BA > C4BA > C2BA), thereby resulting in the increased separation difficulty of respective bis-adduct isomers. The device performance based on poly(3-hexylthiophene) (P3HT) and the fullerene bis-adduct regioisomer mixtures was enhanced by shortening the alkyl chain length. When using the regioisomerically separated fullerene bis-adducts, the devices based on trans-2 and a mixture of trans-4 and e of C4BA exhibited the highest power conversion efficiencies of ca. 2.4%, which are considerably higher than those of the C6BA counterparts (ca. 1.4%) and the C4BA regioisomer mixture (1.10%). The film morphologies as well as electron mobilities of the P3HT:bis-adduct blend films were found to affect the photovoltaic properties considerably. These results reveal that the alkyl chain length and substituent pattern of fullerene bis-adducts significantly influence the photovoltaic properties as well as the film structures of bulk heterojunction solar cells.

  16. In situ x-ray diffraction studies of three-dimensional C60 polymers

    International Nuclear Information System (INIS)

    Wood, R A; Lewis, M H; Bennington, S M; Cain, M G; Kitamura, N; Fukumi, A K

    2002-01-01

    In situ investigations into the P/T field of C 60 fullerene were performed using energy-dispersive x-ray diffraction techniques. Isobars were obtained at 11 and 9 GPa accompanied by isotherms at 750 and 800 K with pressure reaching 13 GPa. The P/T history and pressure isotropy were investigated with the aim of optimizing conditions for 3D polymer formation. Confirmation of the formation of 3D polymers was performed in situ; however, the reclaimed sample did not exhibit the expected high hardness value, due to depolymerization on pressure release. Isotropy in the pressure field promoted formation and retention of the face-centred-cubic structure

  17. Organic–Inorganic Nanostructure Architecture via Directly Capping Fullerenes onto Quantum Dots

    Directory of Open Access Journals (Sweden)

    Kim Jonggi

    2011-01-01

    Full Text Available Abstract A new form of fullerene-capped CdSe nanoparticles (PCBA-capped CdSe NPs, using carboxylate ligands with [60]fullerene capping groups that provides an effective synthetic methodology to attach fullerenes noncovalently to CdSe, is presented for usage in nanotechnology and photoelectric fields. Interestingly, either the internal charge transfer or the energy transfer in the hybrid material contributes to photoluminescence (PL quenching of the CdSe moieties.

  18. Packing and Disorder in Substituted Fullerenes

    KAUST Repository

    Tummala, Naga Rajesh

    2016-07-15

    Fullerenes are ubiquitous as electron-acceptor and electron-transport materials in organic solar cells. Recent synthetic strategies to improve the solubility and electronic characteristics of these molecules have translated into a tremendous increase in the variety of derivatives employed in these applications. Here, we use molecular dynamics (MD) simulations to examine the impact of going from mono-adducts to bis- and tris-adducts on the structural, cohesive, and packing characteristics of [6,6]-phenyl-C60-butyric acid methyl ester (PCBM) and indene-C60. The packing configurations obtained at the MD level then serve as input for density functional theory calculations that examine the solid-state energetic disorder (distribution of site energies) as a function of chemical substitution. The variations in structural and site-energy disorders reflect the fundamental materials differences among the derivatives and impact the performance of these materials in thin-film electronic devices.

  19. Nano-electro-mechanical pump: Giant pumping of water in carbon nanotubes

    Science.gov (United States)

    Farimani, Amir Barati; Heiranian, Mohammad; Aluru, Narayana R.

    2016-05-01

    A fully controllable nano-electro-mechanical device that can pump fluids at nanoscale is proposed. Using molecular dynamics simulations, we show that an applied electric field to an ion@C60 inside a water-filled carbon nanotube can pump water with excellent efficiency. The key physical mechanism governing the fluid pumping is the conversion of electrical energy into hydrodynamic flow with efficiencies as high as 64%. Our results show that water can be compressed up to 7% higher than its bulk value by applying electric fields. High flux of water (up to 13,000 molecules/ns) is obtained by the electro-mechanical, piston-cylinder-like moving mechanism of the ion@C60 in the CNT. This large flux results from the piston-like mechanism, compressibility of water (increase in density of water due to molecular ordering), orienting dipole along the electric field and efficient electrical to mechanical energy conversion. Our findings can pave the way towards efficient energy conversion, pumping of fluids at nanoscale, and drug delivery.

  20. Identifying the source of a strong fullerene envelope arising from laser desorption mass spectrometric analysis of meteoritic insoluble organic matter

    Science.gov (United States)

    Hammond, Matthew R.; Zare, Richard N.

    2008-11-01

    Insoluble organic matter (IOM) has been obtained from two carbonaceous chondrite meteorites and subjected to analysis by laser desorption mass spectrometry (LDMS) using standard operating conditions that were optimized for fullerene detection (3-6 μJ pulses at 337 nm focused to a spot size of approximately 100 μm in diameter). The preparation process yields no free C 60 in the IOM, and other experiments suggest that this material does not contain appreciable amounts of fullerenes. Nevertheless, a pronounced high-mass envelope is observed in LDMS, extending from 720 amu to about 4000 amu, with peaks spaced apart every 24 amu (corresponding to the gain or loss of C 2 units). We attribute this high-mass envelope to the existence of various fullerene molecules. The present work demonstrates that these fullerene molecules are created by the laser desorption laser ionization process under typical laser conditions used for studying free fullerenes in organic solvent extracts of natural samples (toluene and 1,2,4-trichlorobenzene). The implications of this false positive detection of fullerene molecules on the reports of fullerenes in other meteoritic samples have been investigated by introducing IOM into typical fullerene extraction procedures and examining the LDMS results. We found that IOM is capable of producing false positive signals in these experiments. The effect of ambient laboratory contamination producing fullerene signals is also described. It is found that extensive centrifugation of the meteoritic extracts is able to reduce the observed fullerene envelope, which points to an association of this envelope with IOM particulates that have passed through the filtering steps. We suggest the exercise of extreme caution in interpreting fullerene data from LDMS experiments.

  1. Effects of Germanium Tetrabromide Addition to Zinc Tetraphenyl Porphyrin / Fullerene Bulk Heterojunction Solar Cells

    Directory of Open Access Journals (Sweden)

    Atsushi Suzuki

    2014-03-01

    Full Text Available The effects of germanium tetrabromide addition to tetraphenyl porphyrin zinc (Zn-TPP/fullerene (C60 bulk heterojunction solar cells were characterized. The light-induced charge separation and charge transfer were investigated by current density and optical absorption. Addition of germanium tetrabromide inserted into active layer of Zn-TPP/C60 as bulk heterojunction had a positive effect on the photovoltaic and optical properties. The photovoltaic mechanism of the solar cells was discussed by experimental results. The photovoltaic performance was due to light-induced exciton promoted by insert of GeBr4 and charge transfer from HOMO of Zn-TPP to LUMO of C60 in the active layer.

  2. Properties of the fullerene C_6_0-containing PN Lin49 in the SMC; Explanations of strong near-IR excess

    International Nuclear Information System (INIS)

    Otsuka, Masaaki; Kemper, Francisca; Leal-Ferreira, Marcelo L.; Aleman, Isabel; Ochsendorf, Bram; Bernard-Salas, Jeronimo; Cami, Jan; Peeters, Els

    2016-01-01

    We performed a detailed spectroscopic analysis of the fullerene C_6o-containing planetary nebula (PN) Lin49 in the Small Magellanic Cloud (SMC). Lin49 is a C-rich and metal- deficient PN (Z∼⃒0.0006) and its nebular abundances are in agreement with the AGB model for the initially 1.25M_☉ stars with the metallicity Z = 0.001 of Fishlock et al. (2014, [1]). By stellar absorption fitting with TLUSTY, we derived stellar abundances, effective temperature, and surface gravity. We constructed the photo-ionization model with CLOUDY in order to investigate physical conditions of Lin49. The model with the 0.005-0.1 μm radius graphite and a constant hydrogen density shell could not fit the ∼⃒1-5 μm SED owing to the strong near-IR excess. We propose that the near-IR excess indicates (1) the presence of extremely small carbon molecules or (2) the presence of high-density structure surrounding the central star. (paper)

  3. Degradation of interface between boron subphthalocyanine chloride and fullerene

    Energy Technology Data Exchange (ETDEWEB)

    Lo, Ming-Fai; Guan, Zhi-Qiang [Center of Super-Diamond and Advanced Films (COSDAF), Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR (China); City University of Hong Kong Shenzhen Research Institute, Shenzhen (China); Chan, Chiu-Yee [Center of Super-Diamond and Advanced Films (COSDAF), Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR (China); Ng, Tsz-Wai, E-mail: tszwaing@cityu.edu.hk [Center of Super-Diamond and Advanced Films (COSDAF), Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR (China); City University of Hong Kong Shenzhen Research Institute, Shenzhen (China); Lee, Chun-Sing, E-mail: apcslee@cityu.edu.hk [Center of Super-Diamond and Advanced Films (COSDAF), Department of Physics and Materials Science, City University of Hong Kong, Hong Kong SAR (China); City University of Hong Kong Shenzhen Research Institute, Shenzhen (China)

    2015-10-01

    Highlights: • SubPc/C{sub 60} device shows a fast Voc decade upon operation. • The HOMO-LUMO offset at a SubPc/C60 heterojunction decreases from 1.66 to 1.45 eV upon aging in UHV. • It is caused by internal deterioration of the donor/acceptor interface. - Abstract: Apart from external environmental factors, we herein show with ultra-violet photoemission spectroscopy (UPS) studies that degradation in organic photovoltaic (OPV) devices can also be caused by internal deterioration of the donor/acceptor interface. Albeit with impressive initial open circuit voltage (Voc), boron subphthalocyanine chloride (SubPc)/fullerene (C{sub 60}) device shows a fast Voc decade upon operation. UPS results show that the energy offset between the highest occupied molecular orbit (HOMO) of SubPc and the lowest unoccupied molecular orbit (LUMO) of C{sub 60} is reduced from 1.66 to 1.45 eV after aging in ultra-high vacuum (UHV) condition. This result is consistent with the change in built-in voltage of the corresponding device upon operation. The related charge interaction and degradation mechanism in the SubPc/C{sub 60} device are discussed.

  4. Degradation of interface between boron subphthalocyanine chloride and fullerene

    International Nuclear Information System (INIS)

    Lo, Ming-Fai; Guan, Zhi-Qiang; Chan, Chiu-Yee; Ng, Tsz-Wai; Lee, Chun-Sing

    2015-01-01

    Highlights: • SubPc/C 60 device shows a fast Voc decade upon operation. • The HOMO-LUMO offset at a SubPc/C60 heterojunction decreases from 1.66 to 1.45 eV upon aging in UHV. • It is caused by internal deterioration of the donor/acceptor interface. - Abstract: Apart from external environmental factors, we herein show with ultra-violet photoemission spectroscopy (UPS) studies that degradation in organic photovoltaic (OPV) devices can also be caused by internal deterioration of the donor/acceptor interface. Albeit with impressive initial open circuit voltage (Voc), boron subphthalocyanine chloride (SubPc)/fullerene (C 60 ) device shows a fast Voc decade upon operation. UPS results show that the energy offset between the highest occupied molecular orbit (HOMO) of SubPc and the lowest unoccupied molecular orbit (LUMO) of C 60 is reduced from 1.66 to 1.45 eV after aging in ultra-high vacuum (UHV) condition. This result is consistent with the change in built-in voltage of the corresponding device upon operation. The related charge interaction and degradation mechanism in the SubPc/C 60 device are discussed.

  5. Hard Chrome-Coated and Fullerene-Doped Metal Surfaces in Orthopedic Bearings.

    Science.gov (United States)

    Sonntag, Robert; Feige, Katja; Dos Santos, Claudia Beatriz; Kretzer, Jan Philippe

    2017-12-20

    Metal-on-metal bearings for total hip replacements have been introduced as an alternative to polyethylene in young and more active patients. These have, however, been shown to be prone to implant malpositioning and have been limited by some specific design features. In that context, coatings present an option to increase wear resistance by keeping the high fracture strength of the metal substrate. A custom-made electroplating setup was designed for the coating of CoCr substrates using (a) an industrial standard chromium electrolyte; (b) a custom-made hexavalent chromium (Cr 6+ ) electrolyte with a reduced chromium trioxide (CrO₃) content, both without solid additives and (c) with the addition of fullerene (C 60 ) nanoparticles; and (d) a trivalent chromium (Cr 3+ ) electrolyte with C 60 addition. All coatings showed an increase in microhardness compared with the metal substrate. Trivalent coatings were thinner (10 µm) than the hexavalent coatings (23-40 µm) and resulted in increased roughness and crack density. Wear was found to be reduced for the hexavalent chromium coatings by 70-84% compared with the CoCr-CoCr reference bearing while the trivalent chromium coating even increased wear by more than 300%. The addition of fullerenes to the electrolyte did not show any further tribological effect.

  6. Hard Chrome-Coated and Fullerene-Doped Metal Surfaces in Orthopedic Bearings

    Directory of Open Access Journals (Sweden)

    Robert Sonntag

    2017-12-01

    Full Text Available Metal-on-metal bearings for total hip replacements have been introduced as an alternative to polyethylene in young and more active patients. These have, however, been shown to be prone to implant malpositioning and have been limited by some specific design features. In that context, coatings present an option to increase wear resistance by keeping the high fracture strength of the metal substrate. A custom-made electroplating setup was designed for the coating of CoCr substrates using (a an industrial standard chromium electrolyte; (b a custom-made hexavalent chromium (Cr6+ electrolyte with a reduced chromium trioxide (CrO3 content, both without solid additives and (c with the addition of fullerene (C60 nanoparticles; and (d a trivalent chromium (Cr3+ electrolyte with C60 addition. All coatings showed an increase in microhardness compared with the metal substrate. Trivalent coatings were thinner (10 µm than the hexavalent coatings (23–40 µm and resulted in increased roughness and crack density. Wear was found to be reduced for the hexavalent chromium coatings by 70–84% compared with the CoCr–CoCr reference bearing while the trivalent chromium coating even increased wear by more than 300%. The addition of fullerenes to the electrolyte did not show any further tribological effect.

  7. Thermal effect on structure organizations in cobalt-fullerene nanocomposition.

    Science.gov (United States)

    Lavrentiev, Vasily; Vacik, Jiri; Naramoto, Hiroshi; Sakai, Seiji

    2010-04-01

    Effect of deposition temperature (Ts) on structure of Co-C60 nanocomposite (NC) prepared by simultaneous deposition of cobalt and fullerene on sapphire is presented. The NC structure variations with Ts increasing from room temperature (RT) to 400 degrees C have been analyzed using scanning electron microscopy (SEM), atomic force microscopy (AFM) and Raman spectroscopy. AFM and SEM show granule-like structure of the Co-C60 film. The mixture film deposited at RT includes the hills on the surface suggesting accumulation of internal stress during phase separation. Raman spectra show 25 cm(-1) downshift of Ag(2) C60 peak suggesting -Co-C60- polymerization in C60-based matrix of the NC film. Analysis of Raman spectra has revealed existence of amorphous carbon (a-C) in the NC matrix that argues C60 decomposition. The Ts increase to 200 degrees C causes the surface hills smoothing. In parallel, downshift of the Ag(2) peak decreases to 16 cm(-1) that implies more pronounced phase separation and lower -Co-C60- polymerization efficiency. Also, amount of a-C content slightly increases. Further Ts increasing to 400 degrees C changes the NC structure dramatically. AFM shows evident enlargement of the granules. According to Raman spectra the high Ts deposition yields pronounced C60 decomposition increasing the a-C content. Features of a-C Raman peak imply nucleation of graphitic islands at the NC interfaces. Abundant decomposition of C60 in the mixture film deposited at 400 degrees C is referred to cobalt catalytic effect.

  8. Adsorption of Cu(II) on Oxidized Multi-Walled Carbon Nanotubes in the Presence of Hydroxylated and Carboxylated Fullerenes

    Science.gov (United States)

    Wang, Jing; Li, Zhan; Li, Shicheng; Qi, Wei; Liu, Peng; Liu, Fuqiang; Ye, Yuanlv; Wu, Liansheng; Wang, Lei; Wu, Wangsuo

    2013-01-01

    The adsorption of Cu(II) on oxidized multi-walled carbon nanotubes (oMWCNTs) as a function of contact time, pH, ionic strength, temperature, and hydroxylated fullerene (C60(OH)n) and carboxylated fullerene (C60(C(COOH)2)n) were studied under ambient conditions using batch techniques. The results showed that the adsorption of Cu(II) had rapidly reached equilibrium and the kinetic process was well described by a pseudo-second-order rate model. Cu(II) adsorption on oMWCNTs was dependent on pH but independent of ionic strength. Compared with the Freundlich model, the Langmuir model was more suitable for analyzing the adsorption isotherms. The thermodynamic parameters calculated from temperature-dependent adsorption isotherms suggested that Cu(II) adsorption on oMWCNTs was spontaneous and endothermic. The effect of C60(OH)n on Cu(II) adsorption of oMWCNTs was not significant at low C60(OH)n concentration, whereas a negative effect was observed at higher concentration. The adsorption of Cu(II) on oMWCNTs was enhanced with increasing pH values at pH adsorption of Cu(II) onto oMWCNTs at pH 4–6. The double sorption site model was applied to simulate the adsorption isotherms of Cu(II) in the presence of C60(OH)n and fitted the experimental data well. PMID:24009683

  9. Rectification of Current Responds to Incorporation of Fullerenes into Mixed-Monolayers of Alkanethiolates in Tunneling Junctions

    NARCIS (Netherlands)

    Qiu, Li; Zhang, Yanxi; Krijger, Theodorus; Qiu, Xinkai; van 't Hof, Patrick; Hummelen, Jan; Chiechi, Ryan

    2016-01-01

    This paper describes the rectification of current through molecular junctions comprising self-assembled monolayers of decanethiolate through the incorporation of C60 fullerene moieties bearing undecanethiol groups in junctions using eutectic Ga–In (EGaIn) and Au conducting probe AFM (CP-AFM)

  10. Occupied and unoccupied orbitals of C{sub 60} and C{sub 70} probed with C 1s emission and absorption

    Energy Technology Data Exchange (ETDEWEB)

    Carlisle, J.A.; Terminello, L.J.; Hudson, E.A. [Lawrence Berkeley National Lab., CA (United States)] [and others

    1997-04-01

    The aim of this work is to characterize the orbital structure of the fullerenes, and to pursue its evolution from a cluster to the infinite solid. For obtaining a complete picture of the electronic structure the authors compare a variety of experimental techniques, i.e. photoemission and core level emission for occupied orbitals and inverse photoemission and core level absorption for unoccupied orbitals. Their experimental results focus on optical probes involving the C 1s core level, i.e. absorption via transitions from the C 1s level into unoccupied {pi}* and {sigma}* orbitals and emission involving transitions from occupied orbitals into a C 1s hole. Due to the simplicity of the C 1s level there exist clear selection rules. For example, only transitions to and from orbitals with p-character are dipole-allowed. These results on the p-projected density of states are compared with inverse photoemission and photoemission results, where the selection rules are less definitive. In addition, a first-principles quasiparticle calculation of the density of states is used to assign the orbital features. The spectra from C{sub 60} and C{sub 70} are still far from their infinite analog, i.e., graphite, which is also measured with the same techniques. In order to determine the effect of electron transfer onto C{sub 60}, as in superconducting alkali fullerides, the authors are studying resonant emission of C{sub 60}. An electron is placed in the lowest unoccupied molecular orbital (LUMO) by optical absorption from the C 1s level and the C 1s emission detected in the presence of this spectator electron.

  11. Removal of aqueous nC60 fullerene from water by low pressure membrane filtration

    NARCIS (Netherlands)

    Floris, R.; Nijmeijer, K.; Cornelissen, E. R.

    2016-01-01

    The potential environmental and health risks of engineered nanoparticles such as buckminsterfullerene C60 in water require their removal during the production of drinking water. We present a study focusing on (i) the removal mechanism and (ii) the elucidation of the role of the membrane pore size

  12. A first-principles study of lithium adsorption on a graphene-fullerene nanohybrid system.

    Science.gov (United States)

    Koh, Wonsang; Moon, Hye Sook; Lee, Seung Geol; Choi, Ji Ii; Jang, Seung Soon

    2015-03-16

    The mechanism of Li adsorption on a graphene-fullerene (graphene-C60 ) hybrid system has been investigated using density functional theory (DFT). The adsorption energy for Li atoms on the graphene-C60 hybrid system (-2.285 eV) is found to be higher than that on bare graphene (-1.375 eV), indicating that the Li adsorption on the former system is more stable than on the latter. This is attributed to the high affinity of Li atoms to C60 and the charge redistribution that occurs after graphene is mixed with C60 . The electronic properties of the graphene-C60 system such as band structure, density of states, and charge distribution have been characterized as a function of the number of Li atoms adsorbed in comparison to those of the pure graphene and C60 . Li adsorption is found to preferentially occur on the C60 side due to the high adsorption energy of Li on C60 , which imparts a metallic character to the C60 in the graphene-C60 hybrid system. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  13. Electronic transport properties of fullerene functionalized carbon nanotubes: Ab initio and tight-binding calculations

    DEFF Research Database (Denmark)

    Fürst, Joachim Alexander; Hashemi, J.; Markussen, Troels

    2009-01-01

    Fullerene functionalized carbon nanotubes-NanoBuds-form a novel class of hybrid carbon materials, which possesses many advantageous properties as compared to the pristine components. Here, we report a theoretical study of the electronic transport properties of these compounds. We use both ab init...

  14. Synthesis and Photophysical Properties of Novel Fullerene Derivatives as Model Compounds for Bulk-Heterojunction PV Cells

    NARCIS (Netherlands)

    Hal, P.A. van; Langeveld-Voss, B.M.W.; Peeters, E.; Janssen, R.A.J.; Knol, J.; Hummelen, J.C.

    2000-01-01

    Covalent and well-defined oligomer-fullerene donor-acceptor molecular structures can serve as important model systems for plastic PV cells, based on interpenetrating networks of conjugated polymers and fullerene derivatives. Two series of [60]fullerene-oligomer dyads and triads were prepared and

  15. Measurement of the Thermal Conductivity of Nano-fluid for the advanced heat exchanger

    International Nuclear Information System (INIS)

    Yoo, Shin; Lee, Jae Young

    2006-01-01

    The enhancement of heat transfer has been widely investigated to provide an effective way to cool down the modern electronic devices. Among the methods, Choi discovered a large amount of increase of thermal conductivity when nano sized particles were suspended in the fluid. It was first introduced by Masuda as a potential heat transfer enhancement media and since then, many researchers have investigated the nanofluids phenomena. Many researchers reported in substantially increasing the thermal conductivity of fluids by adding small amounts of suspended metallic oxide nanoparticles of Cu, CuO, Al 2 O 3 and carbon nano-tube. Masuda reported that the use Al 2 O 3 particles of 13 nm at 4.3% volume fraction increased the thermal conductivity of water by 30%. For carbon nano-tube nanofluids shows even greater enhancement. Xie et al. measured the thermal conductivity of carbon nanotube suspended in organic liquid and water with the enhancement of 10-20%. Recent studies have shown that inserting just 1% concentration of nano-particles sometimes increases about maximum 40% of thermal conductivity. However, there is still few experiments done for TiO 2 nanoparticles. Murshed found that the enhancement of thermal conductivity shows about 30% with 15nm in diameter with maximum 5% volume fraction and about 40% enhancement is observed using 15nmD x 40nm rod-shape nanoparticles of TiO 2 . The present experimental shows that a 20% maximum of enhancement in thermal conductivity using TiO 2 of 10nm for 3% volume fraction. Theses results are compared with previous research with theoretical models. As the first step of the heat transfer of nano fluid, the theories related to the nanofluids investigations have been discussed to understand not only the mechanism of thermal conductivity measurement, but also to understand the nanofluid behavior. Colloidal stability is the key to the nanofluid considered to prevent the agglomeration. Through the results, we will discuss the importance of

  16. Electrical bistabilities and memory stabilities of nonvolatile bistable devices fabricated utilizing C60 molecules embedded in a polymethyl methacrylate layer

    International Nuclear Information System (INIS)

    Cho, Sung Hwan; Lee, Dong Ik; Jung, Jae Hun; Kim, Tae Whan

    2009-01-01

    Current-voltage (I-V) measurements on Al/fullerene (C 60 ) molecules embedded in polymethyl methacrylate/Al devices at 300 K showed a current bistability due to the existence of the C 60 molecules. The on/off ratio of the current bistability for the memory devices was as large as 10 3 . The retention time of the devices was above 2.5 x 10 4 s at room temperature, and cycling endurance tests on these devices indicated that the ON and OFF currents showed no degradation until 50 000 cycles. Carrier transport mechanisms for the nonvolatile bistable devices are described on the basis of the I-V experimental and fitting results.

  17. Flash nano-precipitation of polymer blends: a role for fluid flow?

    Science.gov (United States)

    Grundy, Lorena; Mason, Lachlan; Chergui, Jalel; Juric, Damir; Craster, Richard V.; Lee, Victoria; Prudhomme, Robert; Priestley, Rodney; Matar, Omar K.

    2017-11-01

    Porous structures can be formed by the controlled precipitation of polymer blends; ranging from porous matrices, with applications in membrane filtration, to porous nano-particles, with applications in catalysis, targeted drug delivery and emulsion stabilisation. Under a diffusive exchange of solvent for non-solvent, prevailing conditions favour the decomposition of polymer blends into multiple phases. Interestingly, dynamic structures can be `trapped' via vitrification prior to thermodynamic equilibrium. A promising mechanism for large-scale polymer processing is flash nano-precipitation (FNP). FNP particle formation has recently been modelled using spinodal decomposition theory, however the influence of fluid flow on structure formation is yet to be clarified. In this study, we couple a Navier-Stokes equation to a Cahn-Hilliard model of spinodal decomposition. The framework is implemented using Code BLUE, a massively scalable fluid dynamics solver, and applied to flows within confined impinging jet mixers. The present method is valid for a wide range of mixing timescales spanning FNP and conventional immersion precipitation processes. Results aid in the fabrication of nano-scale polymer particles with tuneable internal porosities. EPSRC, UK, MEMPHIS program Grant (EP/K003976/1), RAEng Research Chair (OKM), PETRONAS.

  18. Computational study for the circular redox reaction of N2O with CO catalyzed by fullerometallic cations C60Fe+ and C70Fe.

    Science.gov (United States)

    Anafcheh, Maryam; Naderi, Fereshteh; Khodadadi, Zahra; Ektefa, Fatemeh; Ghafouri, Reza; Zahedi, Mansour

    2017-03-01

    We applied density functional calculations to study the circular redox reaction mechanism of N 2 O with CO catalyzed by fullerometallic cations C 60 Fe + and C 70 Fe + . The on-top sites of six-membered rings (η 6 ) of fullerene cages are the most preferred binding sites for Fe + cation, and the hexagon to pentagon migration of Fe + is unlikely under ambient thermodynamic conditions. The initial ion/molecule reaction, N 2 O rearrangement and N 2 abstraction on the considered fullerometallic cations are easier than those on the bare Fe + cation in the gas phase. Generally, our results indicate that fullerometallic ions, C 60 Fe + and C 70 Fe + , are more favorable substrates for redox reaction of N 2 O with CO in comparison to the other previously studied carbon nanostructures such as graphene and nanotubes. Copyright © 2016 Elsevier Inc. All rights reserved.

  19. FULLEROL CYTOTOXICITY AND PHOTOTOXICITY IN HUMAN RETINAL PIGMENT EPITHELIAL CELLS.

    Science.gov (United States)

    Purpose:Water-soluble fullerenes [nano-C60 ,fullerol] have recently been shown to exhibit antibacterial and antiviral activity including inhibition of HIV protease. In addition to their potential to be used as drugs, they are also being tested as carriers to deliver drugs...

  20. Inflammogenic effect of well-characterized fullerenes in inhalation and intratracheal instillation studies

    Directory of Open Access Journals (Sweden)

    Yamamoto Kazuhiro

    2010-03-01

    Full Text Available Abstract Background We used fullerenes, whose dispersion at the nano-level was stabilized by grinding in nitrogen gas in an agitation mill, to conduct an intratracheal instillation study and an inhalation exposure study. Fullerenes were individually dispersed in distilled water including 0.1% Tween 80, and the diameter of the fullerenes was 33 nm. These suspensions were directly injected as a solution in the intratracheal instillation study. The reference material was nickel oxide in distilled water. Wistar male rats intratracheally received a dose of 0.1 mg, 0.2 mg, or 1 mg of fullerenes and were sacrificed after 3 days, 1 week, 1 month, 3 months, and 6 months. In the inhalation study, Wistar rats were exposed to fullerene agglomerates (diameter: 96 ± 5 nm; 0.12 ± 0.03 mg/m3; 6 hours/days for 5 days/week for 4 weeks and were sacrificed at 3 days, 1 month, and 3 months after the end of exposure. The inflammatory responses and gene expression of cytokine-induced neutrophil chemoattractants (CINCs were examined in rat lungs in both studies. Results In the intratracheal instillation study, both the 0.1 mg and 0.2 mg fullerene groups did not show a significant increase of the total cell and neutrophil count in BALF or in the expression of CINC-1,-2αβ and-3 in the lung, while the high-dose, 1 mg group only showed a transient significant increase of neutrophils and expression of CINC-1,-2αβ and -3. In the inhalation study, there were no increases of total cell and neutrophil count in BALF, CINC-1,-2αβ and-3 in the fullerene group. Conclusion These data in intratracheal instillation and inhalation studies suggested that well-dispersed fullerenes do not have strong potential of neutrophil inflammation.