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.

Electronic Structure of Single- and Multiple-shell Carbon Fullerenes

OpenAIRE

Lin, Yeong-Lieh; Nori, Franco

1993-01-01

We study the electronic states of giant single-shell and the recently discovered nested multi-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 $\\pi$-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 dimensionality of the problem by more than one order of magnitude (factors of $\\...

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.)

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

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.

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.

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

Evidence for the existence of sulfur-doped fullerenes from elucidation of their photophysical properties

Energy Technology Data Exchange (ETDEWEB)

Glenis, S.; Cooke, S.; Chen, X.; Labes, M.M. [Temple Univ., Philadelphia, PA (United States)

1996-01-01

Cage carbon atoms of fullerenes were substituted by sulfur in sulfur-doped fullerenes synthesized by the authors. The synthesis method was based on the arc evaporation of graphite in the presence of thiophene or 3-methylthiophene. Structural characterization was accomplished through mass spectrometry and fluorescence spectroscopy and crude purification regimens using column chromatography were established. 24 refs., 4 figs., 1 tab.

Exohedral and skeletal rearrangements in the molecules of fullerene derivatives

Energy Technology Data Exchange (ETDEWEB)

Ignat' eva, Daria V; Ioffe, I N; Troyanov, Sergey I; Sidorov, Lev N [Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow (Russian Federation)

2011-07-31

The data on the migration of monoatomic addends, perfluoroalkyl and more complex organic groups in the molecules of fullerene derivatives published mainly in the last decade are analyzed. Skeletal rearrangements of the carbon cage occurring during chemical reactions are considered.

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.

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)

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)

Production of Endohedral Fullerenes by Ion Implantation

Energy Technology Data Exchange (ETDEWEB)

Diener, M.D.; Alford, J. M.; Mirzadeh, S.

2007-05-31

The empty interior cavity of fullerenes has long been touted for containment of radionuclides during in vivo transport, during radioimmunotherapy (RIT) and radioimaging for example. As the chemistry required to open a hole in fullerene is complex and exceedingly unlikely to occur in vivo, and conformational stability of the fullerene cage is absolute, atoms trapped within fullerenes can only be released during extremely energetic events. Encapsulating radionuclides in fullerenes could therefore potentially eliminate undesired toxicity resulting from leakage and catabolism of radionuclides administered with other techniques. At the start of this project however, methods for production of transition metal and p-electron metal endohedral fullerenes were completely unknown, and only one method for production of endohedral radiofullerenes was known. They therefore investigated three different methods for the production of therapeutically useful endohedral metallofullerenes: (1) implantation of ions using the high intensity ion beam at the Oak Ridge National Laboratory (ORNL) Surface Modification and Characterization Research Center (SMAC) and fullerenes as the target; (2) implantation of ions using the recoil energy following alpha decay; and (3) implantation of ions using the recoil energy following neutron capture, using ORNL's High Flux Isotope Reactor (HFIR) as a thermal neutron source. While they were unable to obtain evidence of successful implantation using the ion beam at SMAC, recoil following alpha decay and neutron capture were both found to be economically viable methods for the production of therapeutically useful radiofullerenes. In this report, the procedures for preparing fullerenes containing the isotopes {sup 212}Pb, {sup 212}Bi, {sup 213}Bi, and {sup 177}Lu are described. None of these endohedral fullerenes had ever previously been prepared, and all of these radioisotopes are actively under investigation for RIT. Additionally, the chemistry for

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.

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

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.

Lowest-energy cage structures of medium-sized (ZnO){sub n} clusters with n = 15 − 24

Energy Technology Data Exchange (ETDEWEB)

Tang, Lingli; Sai, Linwei [School of Mathematical Sciences, Dalian University of Technology, Dalian 116024, China and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024 (China); Zhao, Jijun, E-mail: zhaojj@dlut.edu.cn [College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China and Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024 (China); Qiu, Ruifeng [School of Mathematical Sciences, Dalian University of Technology, Dalian 116024 (China)

2015-01-22

Fullerene-like cage structures of medium-sized (ZnO){sub n} clusters with n = 15 − 24 were generated by spiral algorithm and optimized using density functional theory calculations. Most of these lowest-energy cage structures contain only four-membered and six-membered rings, whereas eight-membered rings were found in the lowest-energy cages of (ZnO){sub n} (n = 19, 20, 23, 24). Our best cage configurations either reproduce or prevail the previously reported ones. The size-dependent electronic properties were also discussed.

High stability of the goldalloy fullerenes: A density functional theory investigation of M12@Au20 (M = Na, Al, Ag, Sc, Y, La, Lu, and Au) clusters

International Nuclear Information System (INIS)

Zhang Meng; Feng Xiao-Juan; Zhao Li-Xia; Zhang Hong-Yu; Luo You-Hua

2012-01-01

Discovering highly stable metal fullerenes such as the celebrated C 60 is interesting in cluster science as they have potential applications as building blocks in new nanostructures. We here investigated the structural and electronic properties of the fullerenes M 12 @Au 20 (M = Na, Al, Ag, Sc, Y, La, Lu, and Au), using a first-principles investigation with the density functional theory. It is found that these compound clusters possess a similar cage structure to the icosahedral Au 32 fullerene. La 12 @Au 20 is found to be particularly stable among these clusters. The binding energy of La 12 @Au 20 is 3.43 eV per atom, 1.05 eV larger than that in Au 32 . The highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap of La 12 @Au 20 is only 0.31 eV, suggesting that it should be relatively chemically reactive. (condensed matter: structural, mechanical, and thermal properties)

Prediction of the electron redundant SinNn fullerenes

Science.gov (United States)

Yang, Huihui; Song, Yan; Zhang, Yan; Chen, Hongshan

2018-05-01

The stabilities and electronic structures of SimAln-mNn and SinNn (n = 16, 20, m = 12 and n = 24, m = 16) fullerene-like cages have been investigated using density functional method B3LYP and the second-order perturbation theory MP2. The results show that the SimAln-mNn and SinNn fullerenes are more stable than the AlN counterparts. Comparing with the corresponding AlnNn cages, one silicon atom in each Si2N2 square protrudes and the excess electrons reside as lone pair electrons at the outside of the protrudent Si atoms. Analyses on the electronic structures suggest that the Sisbnd N bonds are covalent bonding with strong polarity. The ELF (electron localization function) shows large electron pair probability between Si and N atoms. The orbital interactions between Si and N are stronger than that between Al and N atoms; the overlap integral is 0.40 per Sisbnd N bond in SinNn and 0.34 per Alsbnd N bond in AlnNn. The AIM (atoms in molecule) charges on the Al atoms in AlnNn and SimAln-mNn are 2.37 and 2.40. The charges on the in-plane and protrudent Si atoms are about 2.88 and 1.50 respectively. Considering the large local dipole moments around the protrudent Si atoms, the electrostatic interactions are also favorable to the SiN cages.

Encapsulation of a radiolabeled cluster inside a fullerene cage, (177)Lu(x)Lu((3-x))N@C(80): an interleukin-13-conjugated radiolabeled metallofullerene platform.

Science.gov (United States)

Shultz, Michael D; Duchamp, James C; Wilson, John D; Shu, Chun-Ying; Ge, Jiechao; Zhang, Jianyuan; Gibson, Harry W; Fillmore, Helen L; Hirsch, Jerry I; Dorn, Harry C; Fatouros, Panos P

2010-04-14

In this communication, we describe the successful encapsulation of (177)Lu into the endohedral metallofullerene (177)Lu(x)Lu(3-x)N@C(80) (x = 1-3) starting with (177)LuCl(3) in a modified quartz Kraschmer-Huffman electric generator. We demonstrate that the (177)Lu (beta-emitter) in this fullerene cage is not significantly released for a period of up to at least one-half-life (6.7 days). We also demonstrate that this agent can be conjugated with an interleukin-13 peptide that is designed to target an overexpressed receptor in glioblastoma multiforme tumors. This nanoparticle delivery platform provides flexibility for a wide range of radiotherapeutic and radiodiagnostic multimodal applications.

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?;.

Iron-fullerene mixture plasma

International Nuclear Information System (INIS)

Biri, S.; Fekete, E.

2004-01-01

can not tell at this moment whether the iron atoms are inside or outside the carbon cage. As a conclusion our experiment demonstrated that the ECR ion source generally can be used to produce mixed iron-fullerene plasma and FeC 60 molecules both in the plasma and in the beam. These results are encouraging, but at lower frequencies and with larger plasmas we expect to achieve better results. Very recently we replaced our 14.5GHz/2000W klystron based microwave generator by a variable 8-12GHz/20W TWT system. So far we studied He and Ar plasmas with this device, the investigation of fullerene plasmas follows at the beginning of 2005. Another project in the near future is the application of other methods (e.g oven) to produce the Fe component of the plasma. (author)

Conjugation-promoted reaction of open-cage fullerene: A density functional theory study

KAUST Repository

Guo, Yong; Yan, Jingjing; Khashab, Niveen M.

2012-01-01

Density functional theory calculations are performed to study the addition mechanism of e-rich moieties such as triethyl phosphite to a carbonyl group on the rim of a fullerene orifice. Three possible reaction channels have been investigated

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...

Endohedral clusterfullerenes--playing with cluster and cage sizes.

Science.gov (United States)

Dunsch, Lothar; Yang, Shangfeng

2007-06-28

The family of endohedral fullerenes was significantly enlarged within the past six years by the clusterfullerenes containing structures like the M(2)C(2) carbides and the M(3)N nitrides. While the carbide clusters are generated under the standard arc burning conditions according to the stabilisation energy the nitride clusterfullerene type is formed by varying the composition of the cooling gas atmosphere in the arc burning process. The special situation in nitride clusterfullerene synthesis is described in detail and the optimum conditions for the production of nitride clusterfullerenes as the main product in fullerene synthesis are discussed. A review of new nitride clusterfullerenes reported recently is given summarizing the structures, properties and the stability of metal nitride clusterfullerenes. It is shown that all cages with even carbon atoms of C(68) and beyond are available as endohedral nitride clusterstructures. Furthermore the nitride clusterfullerenes are that class of endohedral fullerenes forming the largest number of non-IPR structures. Finally the prospects of this evolving field are briefly discussed taking the superior stability of these endohedral clusterfullerenes into account.

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.

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

Structural and optical properties of the M@C59X cages (X=N, B and ...

Indian Academy of Sciences (India)

energy and the charge is transferred to the carbon cage of M@C60. ... Here, (εn2 −εn1 ) is the transition energy which is obtained with respect to the ..... [22] E Osawa, Perspectives in fullerene nanotechnology (Springer, Berlin, Germany, 2002).

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.

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.

The encapsulation of trimetallic nitride clusters in fullerene cages

International Nuclear Information System (INIS)

Dorn, H.C.; Stevenson, S.; Craft, J.; Cromer, F.; Duchamp, J.; Rice, G.; Glass, T.; Harich, K.; Fowler, P.W.; Heine, T.; Hajdu, E.; Bible, R.; Olmstead, M.M.; Maitra, K.; Fisher, A.J.; Balch, A.L.

2000-01-01

The Kratschmer-Huffman electric-arc generator typically produces endohedral metallofullerenes in low yields with a wide array of different products, but the introduction of nitrogen leads to a new family of encapsulates. A family of endohedral metallofullerenes A n B 3-n N at C 2n (n=0-3, x=34, 39, and 40) where A and B are Group III and rare-earth metals is formed by a trimetallic nitride template (TNT) process in relatively high yields. The archetypal representative of this new class is the stable endohedral metallofullerene, Sc 3 N at C 80 containing a triscandium nitride cluster encapsulated in an icosahedron (I h ), C 80 cage. The Sc 3 N at C 80 is formed in yields even exceeding empty-cage C 84 . Other prominent scandium TNT members are Sc 3 N at C 68 and Sc 3 N at C 78 . The former Sc 3 N at C 68 molecule represents an exception to the well known isolated pentagon rule (IPR). These new molecules were purified by chromatography with corresponding characterization by various spectroscopic approaches. In this paper we focus on the characterization and properties of this fascinating new class of materials

Metal nitride cluster as a template to tune the electronic and magnetic properties of rare-earth metal containing endohedral fullerenes

International Nuclear Information System (INIS)

Zhang, Yang

2013-01-01

Rare-earth metal containing endohedral fullerenes have attracted much attention due to the feasibility of encaging metal atom, atoms or cluster inside of carbon cages. By switching the metal atom or cluster entrapped inside of the carbon cage the physical and chemical properties of the fullerene compounds can be tuned. The understanding of magnetic and electrochemical properties of endohedral fullerenes plays an essential role in fundamental scientific researches and potential applications in materials science. In this thesis, synthesizing novel rare-earth metal containing endohedral fullerene structures, studying the properties of these isolated endohedral fullerenes and the strategies of tuning the electronic and magnetic properties of endohedral fullerenes were introduced. The DC-arc discharging synthesis of different lanthanide metal-based (Ho, Ce and Pr) mixed metal nitride clusterfullerenes was achieved. Those rare-earth metal containing endohedral fullerenes were isolated by multi-step HPLC. The isolated samples were characterized by spectroscopic techniques included UV-vis-NIR, FTIR, Raman, LDI-TOF mass spectrometry, NMR and electrochemistry. The Ho-based mixed metal nitride clusterfullerenes Ho x M 3-x N rate at C 80 (M= Sc, Lu, Y; x=1, 2) were synthesized by ''reactive gas atmosphere'' method or ''selective organic solid'' route. The isolated samples were characterized by LDI-TOF mass spectrometry, UV-vis-NIR, FTIR, Raman and NMR spectroscopy. The 13 C NMR spectroscopic studies demonstrated exceptional NMR behaviors that resulted from switching the second metal inside of the mixed metal nitride cluster Ho x M 3-x N from Sc to Lu and further to Y. The LnSc 2 N rate at C 80 (Ln= Ce, Pr, Nd, Tb, Dy, Ho, Lu) MMNCFs were characterized by 13 C and 45 Sc NMR study respectively. According to Bleaney's theory and Reilley method, the separation of δ PC and δ con from δ para was achieved by the primary 13 C and 45 Sc NMR analysis of LnSc 2 N rate at C 80 (I). The

Behavior and Welfare of Domestic Cats Housed in Cages Larger than U.S. Norm.

Science.gov (United States)

Stella, Judith L; Croney, Candace C; Buffington, C Tony

2017-01-01

The effect of providing additional floor space on cat behavior and welfare is not well documented. This study involved replication of an investigation of cats' responses to enhanced cage and room environments using cages of 0.56 m 2 with the same methodology but an increased space allowance of 1.1 m 2 . Singly housed adult cats (n = 59) were randomly assigned to a treatment group that was a combination of a managed or unmanaged room and an enriched or unenriched cage environment. Cats were observed for 2 days for maintenance, affiliative, and avoidant behaviors using scan sampling and 5-min, continuous focal sampling. At the end of Day 2, cats' reactions to the approach of an unfamiliar person were assessed. Cats housed in enriched/managed environments exhibited more maintenance and affiliative behaviors and fewer avoidant behaviors than cats in unmanaged/unenriched environments, suggesting that macro and micro environments may be equally relevant to the cat. Increased space did not enhance the cats' welfare outcomes, suggesting that the provision of additional cage space may not be as important to the cat as a managed housing environment.

Inorganic Nanotubes and Fullerene-Like Nanoparticles:. from the Lab to the Market Place

Science.gov (United States)

Tenne, R.

2013-05-01

Layered compounds, like MoS2 were shown by the author to be unstable in the nano-regime. Using new chemical strategies, closed-cage hollow nanostructures in the form of inorganic fullerene-like nanoparticles and inorganic nanotubes were synthesized. These nanostructures exhibit numerous interesting physico-chemical properties and are employed as superior solid lubricants, with numerous other applications currently being developed.

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.

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.

Adsorption of alanine with heteroatom substituted fullerene for solar cell application: A DFT study.

Science.gov (United States)

Dheivamalar, S; Sugi, L; Ravichandran, K; Sriram, S

2018-05-14

C 20 is the most important fullerene cage and alanine is the simplest representation of a backbone unit of the protein. The absorption feasibility of alanine molecule in the Si-doped C 20 and B-doped C 20 fullerenes has been studied based on calculated electronic properties of fullerenes using density functional theory (DFT). In this work, we explore the ability of Si-doped C 20 , B-doped C 20 fullerene to interact with alanine at the DFT-B3LYP/6-31G, RHF level of theory. We find that noticeable structural change takes place in C 20 when one of its carbon is substituted with Si or B. The molecular geometry, electronic properties and vibrational analysis have also been performed on the title compounds. The NMR study reveals the aromaticity of the pure and doped fullerene compounds. Stability of the doped fullerene - alanine compound arises from hyper conjugative interactions. It leads to one of the major property of bioactivity, charge transfer and delocalization of charge and this properties has been analyzed using Natural Bond Orbital (NBO) analysis. The energy gap of the doped fullerene reveals that there is a decrease in the size of energy gap significantly, making them more reactive as compared to C 20 fullerene. Theoretical studies of the electronic spectra by using time - dependent density functional theory (TD-DFT) method were helpful to interpret the observed electronic transition state. We aim to optimize the performance of the solar cells by altering the frontier orbital energy gaps. Considering all studied properties, it may be inferred that the applicability of C 20 fullerene as the non-linear optical (NLO) material and its NLO property would increase on doping fullerene with Si and B atom. Specifically C 19 Si would be better among them. Copyright © 2018. Published by Elsevier B.V.

Naming polyhedra by general face-spirals - theory and applications to fullerenes and other polyhedral molecules

DEFF Research Database (Denmark)

Wirz, Lukas; Schwerdtfeger, Peter; Avery, James Emil

2018-01-01

We present a general face-spiral algorithm for cubic polyhedral graphs (including fullerenes and fulleroids), and extend it to the full class of all polyhedral graphs by way of the leapfrog transform. This yields compact canonical representations of polyhedra with a simple and intuitive geometrical...... polyhedral molecules, and an especially compact form for the special class of fullerenes. A unique numbering of vertices is obtained as a byproduct of the spiral algorithm. This is required to denote modifications of the parent cage in IUPAC naming schemes. Similarly, the symmetry group of the molecule can...... be found together with the canonical general spiral at negligible cost. The algorithm is fully compatible with the classical spiral algorithm developed by Manolopoulos for fullerenes, i. e., classical spirals are accepted as input, and spiralable graphs lead to identical output. We prove that the algorithm...

Metal nitride cluster as a template to tune the electronic and magnetic properties of rare-earth metal containing endohedral fullerenes

Energy Technology Data Exchange (ETDEWEB)

Zhang, Yang

2013-10-16

Rare-earth metal containing endohedral fullerenes have attracted much attention due to the feasibility of encaging metal atom, atoms or cluster inside of carbon cages. By switching the metal atom or cluster entrapped inside of the carbon cage the physical and chemical properties of the fullerene compounds can be tuned. The understanding of magnetic and electrochemical properties of endohedral fullerenes plays an essential role in fundamental scientific researches and potential applications in materials science. In this thesis, synthesizing novel rare-earth metal containing endohedral fullerene structures, studying the properties of these isolated endohedral fullerenes and the strategies of tuning the electronic and magnetic properties of endohedral fullerenes were introduced. The DC-arc discharging synthesis of different lanthanide metal-based (Ho, Ce and Pr) mixed metal nitride clusterfullerenes was achieved. Those rare-earth metal containing endohedral fullerenes were isolated by multi-step HPLC. The isolated samples were characterized by spectroscopic techniques included UV-vis-NIR, FTIR, Raman, LDI-TOF mass spectrometry, NMR and electrochemistry. The Ho-based mixed metal nitride clusterfullerenes Ho{sub x}M{sub 3-x}N rate at C{sub 80} (M= Sc, Lu, Y; x=1, 2) were synthesized by ''reactive gas atmosphere'' method or ''selective organic solid'' route. The isolated samples were characterized by LDI-TOF mass spectrometry, UV-vis-NIR, FTIR, Raman and NMR spectroscopy. The {sup 13}C NMR spectroscopic studies demonstrated exceptional NMR behaviors that resulted from switching the second metal inside of the mixed metal nitride cluster Ho{sub x}M{sub 3-x}N from Sc to Lu and further to Y. The LnSc{sub 2}N rate at C{sub 80} (Ln= Ce, Pr, Nd, Tb, Dy, Ho, Lu) MMNCFs were characterized by {sup 13}C and {sup 45}Sc NMR study respectively. According to Bleaney's theory and Reilley method, the separation of δ{sup PC} and δ{sup con

Permeability and storage ability of inorganic X12Y12 fullerenes for lithium atom and ion

Science.gov (United States)

Munsif, Sajida; Ayub, Khurshid

2018-04-01

In the current study, permeability and storage ability (exohedral and endohedral) of inorganic fullerenes X12Y12 (X = B, Al and Y = N, P) for lithium atom/ion (Li/Li+) is studied theoretically at M05-2X method. The translation of Li/Li+ through Al12P12 nano-cages is not only a kinetically feasible process but also has very high separation ratio in the favor of lithium atom over lithium ion. Adsorption/encapsulation energies of alkali metal on/in nano-cages show strong correlation with the size of the nano-cage. The percent changes in H-L gap for Li+-X12Y12 are about 1-25%, whereas the corresponding changes for Li-X12Y12 are 30-72%.

Rectification of current responds to incorporation of fullerenes into mixed-monolayers of alkanethiolates in tunneling junctions.

Science.gov (United States)

Qiu, Li; Zhang, Yanxi; Krijger, Theodorus L; Qiu, Xinkai; Hof, Patrick Van't; Hummelen, Jan C; Chiechi, Ryan C

2017-03-01

This paper describes the rectification of current through molecular junctions comprising self-assembled monolayers of decanethiolate through the incorporation of C 60 fullerene moieties bearing undecanethiol groups in junctions using eutectic Ga-In (EGaIn) and Au conducting probe AFM (CP-AFM) top-contacts. The degree of rectification increases with increasing exposure of the decanethiolate monolayers to the fullerene moieties, going through a maximum after 24 h. We ascribe this observation to the resulting mixed-monolayer achieving an optimal packing density of fullerene cages sitting above the alkane monolayer. Thus, the degree of rectification is controlled by the amount of fullerene present in the mixed-monolayer. The voltage dependence of R varies with the composition of the top-contact and the force applied to the junction and the energy of the lowest unoccupied π-state determined from photoelectron spectroscopy is consistent with the direction of rectification. The maximum value of rectification R = | J (+)/ J (-)| = 940 at ±1 V or 617 at ±0.95 V is in agreement with previous studies on pure monolayers relating the degree of rectification to the volume of the head-group on which the frontier orbitals are localized.

Fullerene-reduced graphene oxide composites obtained by ultrashort laser ablation of fullerite in water

Energy Technology Data Exchange (ETDEWEB)

De Bonis, A., E-mail: angela.debonis@unibas.it [Dipartimento di Scienze, Università degli Studi della Basilicata, Viale dell’Ateneo Lucano, 10-85100, Potenza (Italy); Curcio, M. [Dipartimento di Scienze, Università degli Studi della Basilicata, Viale dell’Ateneo Lucano, 10-85100, Potenza (Italy); Santagata, A. [CNR-ISM, U.O.S. Tito Scalo, Zona Industriale, 85050, Tito Scalo (PZ) (Italy); Rau, J.V. [CNR-ISM, Via del Fosso del Cavaliere, 100-00133, Rome (Italy); Galasso, A.; Teghil, R. [Dipartimento di Scienze, Università degli Studi della Basilicata, Viale dell’Ateneo Lucano, 10-85100, Potenza (Italy)

2015-05-01

Highlights: • Laser ablation of a fullerite target in water performed by an ultra-short laser source has been reported. • The formation of reduced graphene oxide has been described considering the laser ablation in liquid mechanism. • Fullerene-reduced graphene oxide composite, in the form of self assembled microtubes, has been described. - Abstract: The laser ablation in liquid of carbon-based solid targets is of particular interest thanks to the possibility of obtaining different carbon allotropes by varying the experimental parameters employed. The ablation of a fullerite target in water using a frequency-doubled Nd:glass laser source with a pulse duration of 250 fs and a frequency repetition rate of 10 Hz is presented. The obtained products have been characterized by transmission electron and atomic force microscopies and by X-ray photoelectron and micro-Raman spectroscopies. During the femtosecond laser ablation, the collapse of fullerene cages has been considered with the consequent formation of graphene oxide (GO) and its successive hydrogenation. The process of self-assembling in microtube structures of the formed reduced graphene oxide-fullerene composites has then been reported.

Laboratory Formation of Fullerenes from PAHs: Top-down Interstellar Chemistry

Science.gov (United States)

Zhen, Junfeng; Castellanos, Pablo; Paardekooper, Daniel M.; Linnartz, Harold; Tielens, Alexander G. G. M.

2014-12-01

Interstellar molecules are thought to build up in the shielded environment of molecular clouds or in the envelope of evolved stars. This follows many sequential reaction steps of atoms and simple molecules in the gas phase and/or on (icy) grain surfaces. However, these chemical routes are highly inefficient for larger species in the tenuous environment of space as many steps are involved and, indeed, models fail to explain the observed high abundances. This is definitely the case for the C60 fullerene, recently identified as one of the most complex molecules in the interstellar medium. Observations have shown that, in some photodissociation regions, its abundance increases close to strong UV-sources. In this Letter we report laboratory findings in which C60 formation can be explained by characterizing the photochemical evolution of large polycyclic aromatic hydrocarbons (PAHs). Sequential H losses lead to fully dehydrogenated PAHs and subsequent losses of C2 units convert graphene into cages. Our results present for the first time experimental evidence that PAHs in excess of 60 C-atoms efficiently photo-isomerize to buckminsterfullerene, C60. These laboratory studies also attest to the importance of top-down synthesis routes for chemical complexity in space.

LABORATORY FORMATION OF FULLERENES FROM PAHS: TOP-DOWN INTERSTELLAR CHEMISTRY

International Nuclear Information System (INIS)

Zhen, Junfeng; Castellanos, Pablo; Tielens, Alexander G. G. M.; Paardekooper, Daniel M.; Linnartz, Harold

2014-01-01

Interstellar molecules are thought to build up in the shielded environment of molecular clouds or in the envelope of evolved stars. This follows many sequential reaction steps of atoms and simple molecules in the gas phase and/or on (icy) grain surfaces. However, these chemical routes are highly inefficient for larger species in the tenuous environment of space as many steps are involved and, indeed, models fail to explain the observed high abundances. This is definitely the case for the C 60 fullerene, recently identified as one of the most complex molecules in the interstellar medium. Observations have shown that, in some photodissociation regions, its abundance increases close to strong UV-sources. In this Letter we report laboratory findings in which C 60 formation can be explained by characterizing the photochemical evolution of large polycyclic aromatic hydrocarbons (PAHs). Sequential H losses lead to fully dehydrogenated PAHs and subsequent losses of C 2 units convert graphene into cages. Our results present for the first time experimental evidence that PAHs in excess of 60 C-atoms efficiently photo-isomerize to buckminsterfullerene, C 60 . These laboratory studies also attest to the importance of top-down synthesis routes for chemical complexity in space

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.

Molecular understanding of the open-circuit voltage of polymer: Fullerene solar cells

Energy Technology Data Exchange (ETDEWEB)

Yamamoto, Shunsuke; Orimo, Akiko; Benten, Hiroaki; Ito, Shinzaburo [Department of Polymer Chemistry, Graduate School of Engineering, Kyoto University, Katsura, Nishikyo, Kyoto (Japan); Ohkita, Hideo [Japan Science and Technology Agency (JST), PRESTO, Saitama (Japan); Department of Polymer Chemistry, Graduate School of Engineering, Kyoto University, Katsura, Nishikyo, Kyoto (Japan)

2012-02-15

The origin of open-circuit voltage (V{sub OC}) was studied for polymer solar cells based on a blend of poly(3-hexylthiophene) (P3HT) and seven fullerene derivatives with different LUMO energy levels and side chains. The temperature dependence of J-V characteristics was analyzed by an equivalent circuit model. As a result, V{sub OC} increased with the decrease in the saturation current density J{sub 0} of the device. Furthermore, J{sub 0} was dependent on the activation energy E{sub A} for J{sub 0}, which is related to the HOMO-LUMO energy gap between P3HT and fullerene. Interestingly, the pre-exponential term J{sub 00} for J{sub 0} was larger for pristine fullerenes than for substituted fullerene derivatives, suggesting that the electronic coupling between molecules also has substantial impact on V{sub OC}. This is probably because the recombination is non-diffusion-limited reaction depending on electron transfer at the P3HT/fullerene interface. In summary, the origin of V{sub OC} is ascribed not only to the relative HOMO-LUMO energy gap but also to the electronic couplings between fullerene/fullerene and polymer/fullerene. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

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.

Tunable electronic transport properties of silicon-fullerene-linked nanowires: Semiconductor, conducting wire, and tunnel diode

OpenAIRE

Nishio, Kengo; Ozaki, Taisuke; Morishita, Tetsuya; Mikami, Masuhiro

2010-01-01

We explore the possibility of controllable tuning of the electronic transport properties of silicon-fullerene-linked nanowires by encapsulating guest atoms into their cages. Our first-principles calculations demonstrate that the guest-free nanowires are semiconductors, and do not conduct electricity. The iodine or sodium doping improves the transport properties, and makes the nanowires metallic. In the junctions of I-doped and Na-doped NWs, the current travels through the boundary by quantum ...

The Activity of [60]Fullerene Derivatives Bearing Amine and Carboxylic Solubilizing Groups against Escherichia coli: A Comparative Study

Directory of Open Access Journals (Sweden)

Dmitry G. Deryabin

2014-01-01

Full Text Available We report a comparative investigation of the antibacterial activity of two water-soluble fullerene derivatives bearing protonated amine (AF and deprotonated carboxylic (CF groups appended to the fullerene cage via organic linkers. The negatively charged fullerene derivative CF showed no tendency to bind to the bacterial cells and, consequently, no significant antibacterial activity. In contrast, the compound AF loaded with cationic groups showed strong and partially irreversible binding to the negatively charged Escherichia coli K12 TG1 cells and to human erythrocytes, also possessing negative zeta potential. Adsorption of AF on the bacterial surface was visualized by atomic force microscopy revealing the formation of specific clusters (AF aggregates surrounding the bacterial cell. Incubation of E. coli K12 TG1 with AF led to a dose-dependent bactericidal effect with LD50 = 79.1 µM. The presence of human erythrocytes in the test medium decreased the AF antibacterial activity. Thus we reveal that the water-soluble cationic fullerene derivative AF possesses promising antibacterial activity, which might be utilized in the development of novel types of chemical disinfectants.

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....

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.

Effects of cage density on behavior in young adult mice.

Science.gov (United States)

Davidson, Lauren P; Chedester, Alan L; Cole, Marlene N

2007-08-01

Optimal housing conditions for mice can be achieved by minimizing environmental variables, such as those that may contribute to anxiety-like behavior. This study evaluated the effects of cage size on juvenile mice through assessment of differences in weaning weight, locomotor skills, and anxiety-like behavior. Eighteen pairs of male and pregnant female Swiss-Webster (Cr:SW) mice were housed in 3 different caging scenarios, providing 429, 505, or 729 cm2 of space. Litters were standardized to 10 pups per litter in each cage. Mice reared in each caging scenario were assessed with the open-field, light-dark exploration, and elevated plus-maze tests. No differences in weaning weight were noted. Mice reared in the 505- and 729-cm2 cages explored a significantly larger area of the open-field arena than did those in the 429-cm2 cages. Those reared in the 505-cm2 cages spent more time in the center of the open field than did those in the 729-cm2 cages, suggesting that anxiety-like behavior may be increased in the animals housed in the larger cages. This study did not establish a consistent link between decreased floor space and increased anxiety-like behavior; neither does there appear to be a consistent effect of available floor area on the development of locomotor skills on mouse pups.

Theoretical studies of zirconium and carbon clusters with molecular dynamics simulations

International Nuclear Information System (INIS)

Zhang, B.

1993-01-01

With the aim of understanding the anomalous phonon behavior near the martensitic phase transition in Zr, we have simulated the dynamics of atomic motion in the high temperature bcc phase of Zr using an embedded-atom potential. The calculated dynamical structure factors reproduce the strong asymmetry in the scattering cross-sections in different Brillouin zones observed in inelastic neutron scattering experiments. From the real-space atomic picture, we observed the phase fluctuations between bcc and low temperature phase hcp. The anomalous phonon behavior arises from the incompleteness of the phase fluctuations. Combining an efficient simulated annealing scheme for generating closed, hollow, spheroidal cage structures with a tight-binding molecular-dynamics method for energy optimization. We have systematically studied the ground-state structure of every even-numbered carbon fullerene from C 20 to C 100 . Clusters of sizes 60, 70, and 84 are found to be energetically more stable than their neighbors. Most ground-state structures of fullerenes have relatively low symmetries. In many cases, several isomers of a fullerene are found to have competitively low energies, which suggests that a mixture of these isomers can be observed in experimentally prepared samples. We also simulate the collisions between fullerene and the thermal disintegration of fullerenes. We observed three different regimes of behavior as the collisions become more and more energetic: bouncing, fusion and fragmentation. The critical energies for fusion and fragmentation as well as details of the energy transfer process during the collisions are investigated. In simulations of the thermal disintegration of fullerene cages, the most commonly observed fragments after the disintegration of the carbon cages are dimers, rings, and multiple rings. The fragmentation temperature increases almost linearly with cluster size for small cages (n ≤ 58), but remains constant for larger fullerenes

Generation, Characterization and Applications of Fullerenes

Science.gov (United States)

Liu, Shengzhong

structure of C _{70} was determined for the first time. C_{60} single crystals have been obtained from cyclohexane solution and X-ray diffraction has been successfully employed. Diffraction data sets collected with three crystals at different temperatures show that at these temperatures the molecules are statistically distributed in two molecular orientations within the cubic lattice. Fullerenes have been applied for diamond nucleation and second-harmonic generation. We have discovered that activated fullerenes, especially C_{70 } can be used as diamond nucleation sites on non-diamond substrates. A speculative diamond nucleation model is proposed which may provide a means of better understanding the mechanism of diamond nucleation. The second harmonic generation intensity of C_{60} thin films has been measured as a function of film temperature and poling field voltage. The largest value of chi_sp{rm pol} {(2)} is about fifteen times larger than that of quartz.

Enhanced superconductivity of fullerenes

Energy Technology Data Exchange (ETDEWEB)

Washington, II, Aaron L.; Teprovich, Joseph A.; Zidan, Ragaiy

2017-06-20

Methods for enhancing characteristics of superconductive fullerenes and devices incorporating the fullerenes are disclosed. Enhancements can include increase in the critical transition temperature at a constant magnetic field; the existence of a superconducting hysteresis over a changing magnetic field; a decrease in the stabilizing magnetic field required for the onset of superconductivity; and/or an increase in the stability of superconductivity over a large magnetic field. The enhancements can be brought about by transmitting electromagnetic radiation to the superconductive fullerene such that the electromagnetic radiation impinges on the fullerene with an energy that is greater than the band gap of the fullerene.

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.

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.

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

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.

Stability Criteria of Fullerene-like Nanoparticles: Comparing V2O5 to Layered Metal Dichalcogenides and Dihalides

Directory of Open Access Journals (Sweden)

Yehiam Prior

2010-08-01

Full Text Available Numerous examples of closed-cage nanostructures, such as nested fullerene-like nanoparticles and nanotubes, formed by the folding of materials with layered structure are known. These compounds include WS2, NiCl2, CdCl2, Cs2O, and recently V2O5. Layered materials, whose chemical bonds are highly ionic in character, possess relatively stiff layers, which cannot be evenly folded. Thus, stress-relief generally results in faceted nanostructures seamed by edge-defects. V2O5, is a metal oxide compound with a layered structure. The study of the seams in nearly perfect inorganic "fullerene-like" hollow V2O5 nanoparticles (NIF-V2O5 synthesized by pulsed laser ablation (PLA, is discussed in the present work. The relation between the formation mechanism and the seams between facets is examined. The formation mechanism of the NIF-V2O5 is discussed in comparison to fullerene-like structures of other layered materials, like IF structures of MoS2, CdCl2, and Cs2O. The criteria for the perfect seaming of such hollow closed structures are highlighted.

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.

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.

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)

Fullerene-biomolecule conjugates and their biomedicinal applications.

Science.gov (United States)

Yang, Xinlin; Ebrahimi, Ali; Li, Jie; Cui, Quanjun

2014-01-01

Fullerenes are among the strongest antioxidants and are characterized as "radical sponges." The research on biomedicinal applications of fullerenes has achieved significant progress since the landmark publication by Friedman et al in 1993. Fullerene-biomolecule conjugates have become an important area of research during the past 2 decades. By a thorough literature search, we attempt to update the information about the synthesis of different types of fullerene-biomolecule conjugates, including fullerene-containing amino acids and peptides, oligonucleotides, sugars, and esters. Moreover, we also discuss in this review recently reported data on the biological and pharmaceutical utilities of these compounds and some other fullerene derivatives of biomedical importance. While within the fullerene-biomolecule conjugates, in which fullerene may act as both an antioxidant and a carrier, specific targeting biomolecules conjugated to fullerene will undoubtedly strengthen the delivery of functional fullerenes to sites of clinical interest.

Th-Based Endohedral Metallofullerenes: Anomalous Metal Position and Significant Metal-Cage Covalent Interactions with the Involvement of Th 5f Orbitals.

Science.gov (United States)

Li, Ying; Yang, Le; Liu, Chang; Hou, Qinghua; Jin, Peng; Lu, Xing

2018-05-29

Endohedral metallofullerenes (EMFs) containing actinides are rather intriguing due to potential 5f-orbital participation in the metal-metal or metal-cage bonding. In this work, density functional theory calculations first characterized the structure of recently synthesized ThC 74 as Th@ D 3 h (14246)-C 74 . We found that the thorium atom adopts an unusual off-axis position inside cage due to small metal ion size and the requirement of large coordination number, which phenomenon was further extended to other Th-based EMFs. Significantly, besides the strong metal-cage electrostatic attractions, topological and orbital analysis revealed that all the investigated Th-based EMFs exhibit obvious covalent interactions between metal and cage with substantial contribution from the Th 5f orbitals. The encapsulation by fullerenes is thus proposed as a practical pathway toward the f-orbital covalency for thorium. Interestingly, the anomalous internal position of Th led to a novel three-dimensional metal trajectory at elevated temperatures in the D 3 h -C 74 cavity, as elucidated by the static computations and molecular dynamic simulations.

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

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.

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.)

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.)

Spin resolved electronic transport through N@C20 fullerene molecule between Au electrodes: A first principles study

Science.gov (United States)

Caliskan, Serkan

2018-05-01

Using first principles study, through Density Functional Theory combined with Non Equilibrium Green's Function Formalism, electronic properties of endohedral N@C20 fullerene molecule joining Au electrodes (Au-N@C20) was addressed in the presence of spin property. The electronic transport behavior across the Au-N@C20 molecular junction was investigated by spin resolved transmission, density of states, molecular orbitals, differential conductance and current-voltage (I-V) characteristics. Spin asymmetric variation was clearly observed in the results due to single N atom encapsulated in the C20 fullerene cage, where the N atom played an essential role in the electronic behavior of Au-N@C20. This N@C20 based molecular bridge, exhibiting a spin dependent I-V variation, revealed a metallic behavior within the bias range from -1 V to 1 V. The induced magnetic moment, spin polarization and other relevant quantities associated with the spin resolved transport were elucidated.

Segmental kyphosis after cervical interbody fusion with stand-alone polyetheretherketone (PEEK) cages: a comparative study on 2 different PEEK cages.

Science.gov (United States)

Kim, Chi Heon; Chung, Chun Kee; Jahng, Tae-Ahn; Park, Sung Bae; Sohn, Seil; Lee, Sungjoon

2015-02-01

Retrospective comparative study. Two polyetheretherketone (PEEK) cages of different designs were compared in terms of the postoperative segmental kyphosis after anterior cervical discectomy and fusion. Segmental kyphosis occasionally occurs after the use of a stand-alone cage for anterior cervical discectomy and fusion. Although PEEK material seems to have less risk of segmental kyphosis compared with other materials, the occurrence of segmental kyphosis for PEEK cages has been reported to be from 0% to 29%. There have been a few reports that addressed the issue of PEEK cage design. A total of 41 consecutive patients who underwent single-level anterior discectomy and fusion with a stand-alone cage were included. Either a round tube-type (Solis; 18 patients, S-group) or a trapezoidal tube-type (MC+; 23 patients, M-group) cage was used. The contact area between the cage and the vertebral body is larger in MC+ than in Solis, and anchoring pins were present in the Solis cage. The effect of the cage type on the segmental angle (SA) (lordosis vs. kyphosis) at postoperative month 24 was analyzed. Preoperatively, segmental lordosis was present in 12/18 S-group and 16/23 M-group patients (P=0.84). The SA was more lordotic than the preoperative angle in both groups just after surgery, with no difference between groups (P=0.39). At 24 months, segmental lordosis was observed in 9/18 S-group and 20/23 M-group patients (P=0.01). The patients in M-group were 7.83 times more likely than patients in S-group (P=0.04; odds ratio, 7.83; 95% confidence interval, 1.09-56.28) not to develop segmental kyphosis. The design of the PEEK cage used may influence the SA, and this association needs to be considered when using stand-alone PEEK cages.

Terrestrial and extraterrestrial fullerenes

Energy Technology Data Exchange (ETDEWEB)

Heymann, D.; Jenneskens, L.W.; Jehlicka, J; Koper, C.; Vlietstra, E. [Rice Univ, Houston, TX (United States). Dept. of Earth Science

2003-07-01

This paper reviews reports of occurrences of fullerenes in circumstellar media, interstellar media, meteorites, interplanetary dust particles (IDPs), lunar rocks, hard terrestrial rocks from Shunga (Russia), Sudbury (Canada) and Mitov (Czech Republic), coal, terrestrial sediments from the Cretaceous-Tertiary-Boundary and Pennian-Triassic-Boundary, fulgurite, ink sticks, dinosaur eggs, and a tree char. The occurrences are discussed in the context of known and postulated processes of fullerene formation, including the suggestion that some natural fullerenes might have formed from biological (algal) remains.

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).

Characterizing the Polymer:Fullerene Intermolecular Interactions

KAUST Repository

Sweetnam, Sean

2016-02-02

Polymer:fullerene solar cells depend heavily on the electronic coupling of the polymer and fullerene molecular species from which they are composed. The intermolecular interaction between the polymer and fullerene tends to be strong in efficient photovoltaic systems, as evidenced by efficient charge transfer processes and by large changes in the energetics of the polymer and fullerene when they are molecularly mixed. Despite the clear presence of these strong intermolecular interactions between the polymer and fullerene, there is not a consensus on the nature of these interactions. In this work, we use a combination of Raman spectroscopy, charge transfer state absorption, and density functional theory calculations to show that the intermolecular interactions do not appear to be caused by ground state charge transfer between the polymer and fullerene. We conclude that these intermolecular interactions are primarily van der Waals in nature. © 2016 American Chemical Society.

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.

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.

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.

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.

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.

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.

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.

Roll-coating fabrication of flexible organic solar cells: comparison of fullerene and fullerene-free systems

DEFF Research Database (Denmark)

Liu, Kuan; Larsen-Olsen, Thue Trofod; Lin, Yuze

2016-01-01

Flexible organic solar cells (OSCs) based on a blend of low-bandgap polymer donor PTB7-TH and nonfullerene small molecule acceptor IEIC were fabricated via a roll-coating process under ambient atmosphere. Both an indium tin oxide (ITO)-free substrate and a flexible ITO substrate were employed...... in these inverted OSCs. OSCs with flexible ITO and ITO-free substrates exhibited power conversion efficiencies (PCEs) up to 2.26% and 1.79%, respectively, which were comparable to those of the reference devices based on fullerene acceptors under the same conditions. This is the first example for all roll......-coating fabrication procedures for flexible OSCs based on non-fullerene acceptors with the PCE exceeding 2%. The fullerene-free OSCs exhibited better dark storage stability than the fullerene-based control devices....

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

A plasma arc reactor for fullerene research

Science.gov (United States)

Anderson, T. T.; Dyer, P. L.; Dykes, J. W.; Klavins, P.; Anderson, P. E.; Liu, J. Z.; Shelton, R. N.

1994-12-01

A modified Krätschmer-Huffman reactor for the mass production of fullerenes is presented. Fullerene mass production is fundamental for the synthesis of higher and endohedral fullerenes. The reactor employs mechanisms for continuous graphite-rod feeding and in situ slag removal. Soot collects into a Soxhlet extraction thimble which serves as a fore-line vacuum pump filter, thereby easing fullerene separation from soot. Thermal gravimetric analysis (TGA) for yield determination is reported. This TGA method is faster and uses smaller samples than Soxhlet extraction methods which rely on aromatic solvents. Production of 10 g of soot per hour is readily achieved utilizing this reactor. Fullerene yields of 20% are attained routinely.

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.

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.

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.

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.

Non-fullerene electron acceptors for organic photovoltaic devices

Energy Technology Data Exchange (ETDEWEB)

Jenekhe, Samson A.; Li, Haiyan; Earmme, Taeshik; Ren, Guoqiang

2017-11-07

Non-fullerene electron acceptors for highly efficient organic photovoltaic devices are described. The non-fullerene electron acceptors have an extended, rigid, .pi.-conjugated electron-deficient framework that can facilitate exciton and charge derealization. The non-fullerene electron acceptors can physically mix with a donor polymer and facilitate improved electron transport. The non-fullerene electron acceptors can be incorporated into organic electronic devices, such as photovoltaic cells.

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.

Furnished cage system and hen well-being: Comparative effects of furnished cages and battery cages on behavioral exhibitions in White Leghorn chickens.

Science.gov (United States)

Pohle, K; Cheng, H-W

2009-08-01

The battery cage system is being banned in the European Union before or by 2012, and the furnished cage system will be the only cage system allowed after 2012. This study was conducted to examine the different effects of caging systems, furnished cages vs. battery cages, on bird behaviors. One hundred ninety-two 1-d-old non-beak-trimmed Hy-Line W-36 White Leghorn chicks were reared using standard management practices in raised wire cages. At 19 wk of age, the birds were randomly assigned into battery cages or furnished cages. The battery cages were commercial wire cages containing 6 birds per cage, providing 645 cm(2) of floor space per birds. The furnished cages had wire floors and solid metal walls, with perches, a dustbathing area, scratch pads, and a nestbox area with a concealment curtain. Based on the company recommendations, 10 birds were housed per cage, providing a stocking density of 610 cm(2) of floor space per bird. Behavioral observations were conducted using the Noldus Observer software package. The birds were observed at 5-min intervals for the entire light period. The birds housed in battery cages had higher posture and behavioral transitions and increased time spent walking and performing exploratory behavior (P birds housed in furnished cages had higher levels of preening (P birds. These results may suggest that furnished cages may be a favorable alternative system for housing birds by allowing them to perform certain natural behaviors.

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.

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)

Fullerenes

CERN Document Server

Ehrenreich, Henry

1994-01-01

Fullerenes or"buckyballs,"a new carbon-based family of materials, have fascinated the scientific community for the past few years. These materials are likely to find applications ranging from lubricants to batteries to biological magic bullets, which will be of great importance in the science and technology of the next century. This carefully edited volume, the first to include Frans Spaepen as co-editor, summarizes our present understanding in a series of didacticarticles, which take the reader from the fundamentals to the present cutting-edge research. A general overview is followed by chapters devoted to synthesis and characterization of fullerenes and their derivatives, the novel structural properties of buckyballs, tubes, and buckyonions, a theoretical and experimental view of electrons and phonons, and finally to the fascinating superconducting properties of these materials.Key Features* Presents systematic overview of entire field* Discusses synthesis, characterization, structure, and superconducting p...

Memory operation mechanism of fullerene-containing polymer memory

Energy Technology Data Exchange (ETDEWEB)

Nakajima, Anri, E-mail: anakajima@hiroshima-u.ac.jp; Fujii, Daiki [Research Institute for Nanodevice and Bio Systems, Hiroshima University, 1-4-2 Kagamiyama, Higashihiroshima, Hiroshima 739-8527 (Japan)

2015-03-09

The memory operation mechanism in fullerene-containing nanocomposite gate insulators was investigated while varying the kind of fullerene in a polymer gate insulator. It was cleared what kind of traps and which positions in the nanocomposite the injected electrons or holes are stored in. The reason for the difference in the easiness of programming was clarified taking the role of the charging energy of an injected electron into account. The dependence of the carrier dynamics on the kind of fullerene molecule was investigated. A nonuniform distribution of injected carriers occurred after application of a large magnitude programming voltage due to the width distribution of the polystyrene barrier between adjacent fullerene molecules. Through the investigations, we demonstrated a nanocomposite gate with fullerene molecules having excellent retention characteristics and a programming capability. This will lead to the realization of practical organic memories with fullerene-containing polymer nanocomposites.

Unfolding the fullerene: nanotubes, graphene and poly-elemental varieties by simulations.

Science.gov (United States)

Penev, Evgeni S; Artyukhov, Vasilii I; Ding, Feng; Yakobson, Boris I

2012-09-18

Recent research progress in nanostructured carbon has built upon and yet advanced far from the studies of more conventional carbon forms such as diamond, graphite, and perhaps coals. To some extent, the great attention to nano-carbons has been ignited by the discovery of the structurally least obvious, counterintuitive, small strained fullerene cages. Carbon nanotubes, discovered soon thereafter, and recently, the great interest in graphene, ignited by its extraordinary physics, are all interconnected in a blend of cross-fertilizing fields. Here we review the theoretical and computational models development in our group at Rice University, towards understanding the key structures and behaviors in the immense diversity of carbon allotropes. Our particular emphasis is on the role of certain transcending concepts (like elastic instabilities, dislocations, edges, etc.) which serve so well across the scales and for chemically various compositions. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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.

Fullerene solubility-current density relationship in polymer solar cells

International Nuclear Information System (INIS)

Renz, Joachim A.; Gobsch, Gerhard; Hoppe, Harald; Troshin, Pavel A.; Razumov, V.F.

2008-01-01

During the last decade polymer solar cells have undergone a steady increase in overall device efficiency. To date, essential efficiency improvements of polymer-fullerene solar cells require the development of new materials. Whilst most research efforts aim at an improved or spectrally extended absorption of the donor polymer, not so much attention has been paid to the fullerene properties themselves. We have investigated a number of structurally related fullerenes, in order to study the relationship between chemical structure and resulting polymer-fullerene bulk heterojunction photovoltaic properties. Our study reveals a clear connection between the fullerene solubility as material property on one hand and the solar cells short circuit photocurrent on the other hand. The tendency of the less soluble fullerene derivates to aggregate was accounted for smaller current densities in the respective solar cells. Once a minimum solubility of approx. 25 mg/ml in chlorobenzene was overcome by the fullerene derivative, the short circuit current density reached a plateau, of about 8-10 mA/cm 2 . Thus the solubility of the fullerene derivative directly influences the blend morphology and displays an important parameter for efficient polymer-fullerene bulk heterojunction solar cell operation. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (Abstract Copyright [2008], Wiley Periodicals, Inc.)

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.

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

Biochemical activity of fullerenes and related derivatives

International Nuclear Information System (INIS)

Huczko, A.; Lange, H.; Calko, E.

1999-01-01

An astonishing scientific interest, embodied in over 15000 research articles so far, has been encountered since 1985 when fullerenes were discovered. From new superconductors to a rich electrochemistry and reaction chemistry, fullerene nanostructures continue to excite the scientific world, and new findings continue at record pace. This review presents many examples of the biochemical activities of fullerenes and derivatives, e. g. cytotoxic activity, selective DNA cleavage and antiviral activity against HIV. We also present some results of our testing which show that, despite its chemical and biochemical activity, fullerene matter does not present any health hazard directly related to skin irritation and allergic risks. (author)

Graphene macro-assembly-fullerene composite for electrical energy storage

Science.gov (United States)

Campbell, Patrick G.; Baumann, Theodore F.; Biener, Juergen; Merrill, Matthew; Montalvo, Elizabeth; Worsley, Marcus A.; Biener, Monika M.; Hernandez, Maira Raquel Ceron

2018-01-16

Disclosed here is a method for producing a graphene macro-assembly (GMA)-fullerene composite, comprising providing a GMA comprising a three-dimensional network of graphene sheets crosslinked by covalent carbon bonds, and incorporating at least 20 wt. % of at least one fullerene compound into the GMA based on the initial weight of the GMA to obtain a GMA-fullerene composite. Also described are a GMA-fullerene composite produced, an electrode comprising the GMA-fullerene composite, and a supercapacitor comprising the electrode and optionally an organic or ionic liquid electrolyte in contact with the electrode.

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

Intratracheal administration of fullerene nanoparticles activates splenic CD11b+ cells

International Nuclear Information System (INIS)

Ding, Ning; Kunugita, Naoki; Ichinose, Takamichi; Song, Yuan; Yokoyama, Mitsuru; Arashidani, Keiichi; Yoshida, Yasuhiro

2011-01-01

Highlights: → Fullerene administration triggered splenic responses. → Splenic responses occurred at different time-points than in the lung tissue. → CD11b + cells were demonstrated to function as responder cells to fullerene. - Abstract: Fullerene nanoparticles ('Fullerenes'), which are now widely used materials in daily life, have been demonstrated to induce elevated pulmonary inflammation in several animal models; however, the effects of fullerenes on the immune system are not fully understood. In the present study, mice received fullerenes intratracheally and were sacrificed at days 1, 6 and 42. Mice that received fullerenes exhibited increased proliferation of splenocytes and increased splenic production of IL-2 and TNF-α. Changes in the spleen in response to fullerene treatment occurred at different time-points than in the lung tissue. Furthermore, fullerenes induced CDK2 expression and activated NF-κB and NFAT in splenocytes at 6 days post-administration. Finally, CD11b + cells were demonstrated to function as responder cells to fullerene administration in the splenic inflammatory process. Taken together, in addition to the effects on pulmonary responses, fullerenes also modulate the immune system.

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.

The polymethyl methacrylate cervical cage for treatment of cervical disk disease Part III. Biomechanical properties.

Science.gov (United States)

Chen, Jyi-Feng; Lee, Shih-Tseng

2006-10-01

In a previous article, we used the PMMA cervical cage in the treatment of single-level cervical disk disease and the preliminary clinical results were satisfactory. However, the mechanical properties of the PMMA cage were not clear. Therefore, we designed a comparative in vitro biomechanical study to determine the mechanical properties of the PMMA cage. The PMMA cervical cage and the Solis PEEK cervical cage were compressed in a materials testing machine to determine the mechanical properties. The compressive yield strength of the PMMA cage (7030 +/- 637 N) was less than that of the Solis polymer cervical cage (8100 +/- 572 N). The ultimate compressive strength of the PMMA cage (8160 +/- 724 N) was less than that of the Solis cage (9100 +/- 634 N). The stiffness of the PMMA cervical cage (8106 +/- 817 N/mm) was greater than that of the Solis cage (6486 +/- 530 N/mm). The elastic modulus of the PMMA cage (623 +/- 57 MPa) was greater than that of the Solis cage (510 +/- 42 MPa). The elongation of PMMA cage (43.5 +/- 5.7%) was larger than that of the Solis cage (36.1 +/- 4.3%). Although the compressive yield strength and ultimate compressive strength of the PMMA cervical cage were less than those of the Solis polymer cage, the mechanical properties are better than those of the cervical vertebral body. The PMMA cage is strong and safe for use as a spacer for cervical interbody fusion. Compared with other cage materials, the PMMA cage has many advantages and no obvious failings at present. However, the PMMA cervical cage warrants further long-term clinical study.

Carboxylated Fullerene at the Oil/Water Interface.

Science.gov (United States)

Li, Rongqiang; Chai, Yu; Jiang, Yufeng; Ashby, Paul D; Toor, Anju; Russell, Thomas P

2017-10-04

The self-assembly of carboxylated fullerene with poly(styrene-b-2-vinylpyridine) (PS-b-P2VP) with different molecular weights, poly-2-vinylpyridine, and amine-terminated polystyrene, at the interface between toluene and water was investigated. For all values of the pH, the functionalized fullerene interacted with the polymers at the water/toluene interface, forming a nanoparticle network, reducing the interfacial tension. At pH values of 4.84 and 7.8, robust, elastic films were formed at the interface, such that hollow tubules could be formed in situ when an aqueous solution of the functionalized fullerene was jetted into a toluene solution of PS-b-P2VP at a pH of 4.84. With variation of the pH, the mechanical properties of the fullerene/polymer assemblies can be varied by tuning the strength of the interactions between the functionalized fullerenes and the PS-b-P2VP.

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

Molecular marriage through partner preferences in covalent cage formation and cage-to-cage transformation.

Science.gov (United States)

Acharyya, Koushik; Mukherjee, Sandip; Mukherjee, Partha Sarathi

2013-01-16

Unprecedented self-sorting of three-dimensional purely organic cages driven by dynamic covalent bonds is described. Four different cages were first synthesized by condensation of two triamines and two dialdehydes separately. When a mixture of all the components was allowed to react, only two cages were formed, which suggests a high-fidelity self-recognition. The issue of the preference of one triamine for a particular dialdehyde was further probed by transforming a non-preferred combination to either of the two preferred combinations by reacting it with the appropriate triamine or dialdehyde.

Characterization of the polymer energy landscape in polymer:fullerene bulk heterojunctions with pure and mixed phases

KAUST Repository

Sweetnam, Sean

2014-10-08

Theoretical and experimental studies suggest that energetic offsets between the charge transport energy levels in different morphological phases of polymer:fullerene bulk heterojunctions may improve charge separation and reduce recombination in polymer solar cells (PSCs). In this work, we use cyclic voltammetry, UV-vis absorption, and ultraviolet photoelectron spectroscopy to characterize hole energy levels in the polymer phases of polymer:fullerene bulk heterojunctions. We observe an energetic offset of up to 150 meV between amorphous and crystalline polymer due to bandgap widening associated primarily with changes in polymer conjugation length. We also observe an energetic offset of up to 350 meV associated with polymer:fullerene intermolecular interactions. The first effect has been widely observed, but the second effect is not always considered despite being larger in magnitude for some systems. These energy level shifts may play a major role in PSC performance and must be thoroughly characterized for a complete understanding of PSC function.

Status seminar on the application potential of fullerenes. Status seminar and panel discussion; Statusseminar Anwendungspotential der Fullerene. Vortraege und Podiumsdiskussion

Energy Technology Data Exchange (ETDEWEB)

Hoffschulz, H [comp.

1997-12-31

The application potential of fullerenes extends to the following areas: Owing to their similarity to active carbon the use of fullerenes as well as of the soot arising during their production in catalytic applications appears an interesting possibility. Structural modifications will permit influencing the catalytic properties of the employed substances. Addition of functional groups has led to a wide range of fullerne variants whose chemical properties and application potentials are still being studied. Polymers can be altered in their structure and properties by the integration of fullerenes. The possibility of increasing the photoconductivity of polymers in this way could be applied to photodetectors and solar cells, for example. Exposure to light causes fullerenes to polymerise and drastically reduces their solubility in commercial solvents. This may render them useful as a masking material in microstructuring. Diamond layers from fullerene vapour are very durable and can be manufactured in large sheets at comparatively low cost. In spite of their low density nanotubes are of incredible stiffness and as such an ideal component for composite materials. In monitors nanotubes can function as electron sources and replace the traditional cathode ray tube. A prerequisite for studying the properties of endohedral fullerenes is their availability in macroscopic amounts. In order to assess their potential it will first be necessary to develop suitable production methods. (orig./SR) [Deutsch] Folgende Anwendungspotentiale fuer Fullorene sind denkbar: - Die Verwandtschaft der Fullerene und des bei ihrer Erzeugung anfallenden Russes zur Aktivkohle sind fuer katalytische Anwendungen interessant, wobei die Katalyseeigenschaften durch Modifizierungen der Struktur veraendert werden koennen. - Mittlerweile stehen eine Vielzahl verschiedener Fulleren-Modifikationen durch Anbringen von funktionellen Gruppen zur Verfuegung, deren chemische Eigenschaften und Anwendungspotentiale

Comparing the Device Physics and Morphology of Polymer Solar Cells Employing Fullerenes and Non-Fullerene Acceptors

KAUST Repository

Bloking, Jason T.

2014-04-23

There is a need to find electron acceptors for organic photovoltaics that are not based on fullerene derivatives since fullerenes have a small band gap that limits the open-circuit voltage (VOC), do not absorb strongly and are expensive. Here, a phenylimide-based acceptor molecule, 4,7-bis(4-(N-hexyl-phthalimide)vinyl)benzo[c]1,2,5-thiadiazole (HPI-BT), that can be used to make solar cells with VOC values up to 1.11 V and power conversion efficiencies up to 3.7% with two thiophene polymers is demonstrated. An internal quantum efficiency of 56%, compared to 75-90% for polymer-fullerene devices, results from less efficient separation of geminate charge pairs. While favorable energetic offsets in the polymer-fullerene devices due to the formation of a disordered mixed phase are thought to improve charge separation, the low miscibility (<5 wt%) of HPI-BT in polymers is hypothesized to prevent the mixed phase and energetic offsets from forming, thus reducing the driving force for charges to separate into the pure donor and acceptor phases where they can be collected. A small molecule electron acceptor, 4,7-bis(4-(N-hexyl-phthalimide)vinyl)benzo[c]1,2,5-thiadiazole (HPI-BT), achieves efficiencies of 3.7% and open-circuit voltage values of 1.11 V in bulk heterojunction (BHJ) devices with polythiophene donor materials. The lower internal quantum efficiency (56%) in these non-fullerene acceptor devices is attributed to an absence of the favorable energetic offsets resulting from nanoscale mixing of donor and acceptor found in comparable fullerene-based devices. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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.

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

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

Fullerene-Related Nanocarbons and Their Applications

DEFF Research Database (Denmark)

Geng, Junfeng; Miyazawa, Kun'ichi; Hu, Zheng

2012-01-01

. From the vast amount of research that has been conducted over the last two decades, it is now apparent that these nanomaterials, notably, carbon nanotubes, carbon-based nanoparticles, graphene, fullerene and fullerene derivatives promise very distinct applications and will add great value to industries...

Effect of space allowance and cage size on laying hens housed in furnished cages, Part I: Performance and well-being

Science.gov (United States)

Widowski, T. M; Caston, L. J; Hunniford, M. E; Cooley, L; Torrey, S

2017-01-01

Abstract There are few published data on the effects of housing laying hens at different densities in large furnished cages (FC; a.k.a. enriched colony cages). The objective of this study was to determine the effects of housing laying hens at 2 space allowances (SA) in 2 sizes of FC on measures of production and well-being. At 18 wk of age, 1,218 LSL-Lite hens were housed in cages furnished with a curtained nesting area, perches, and scratch mat, and stocked at either 520 cm2 (Low) or 748 cm2 (High) total floor space. This resulted in 4 group sizes: 40 vs. 28 birds in smaller FC (SFC) and 80 vs. 55 in larger FC (LFC). Data were collected from 20 to 72 wks of age. There was no effect of cage size (P = 0.21) or SA (P = 0.37) on hen day egg production, egg weight (PSize = 0.90; PSA = 0.73), or eggshell deformation (PSize = 0.14; PSA = 0.053), but feed disappearance was higher in SFC than LFC (P = 0.005). Mortality to 72 wk was not affected by cage size (P = 0.78) or SA (P = 0.55). BW (P = 0.006) and BW CV (P = 0.008) increased with age but were not affected by treatment. Feather cleanliness was poorer in FC with low SA vs. high (P hens housed at the lower space allowance may be compromised according to some welfare assessment criteria. PMID:29050408

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.

Multiply-negatively charged aluminium clusters and fullerenes

Energy Technology Data Exchange (ETDEWEB)

Walsh, Noelle

2008-07-15

Multiply negatively charged aluminium clusters and fullerenes were generated in a Penning trap using the 'electron-bath' technique. Aluminium monoanions were generated using a laser vaporisation source. After this, two-, three- and four-times negatively charged aluminium clusters were generated for the first time. This research marks the first observation of tetra-anionic metal clusters in the gas phase. Additionally, doubly-negatively charged fullerenes were generated. The smallest fullerene dianion observed contained 70 atoms. (orig.)

Oscillations of spherical fullerenes interacting with graphene sheet

Energy Technology Data Exchange (ETDEWEB)

Ghavanloo, Esmaeal, E-mail: ghavanloo@shirazu.ac.ir; Fazelzadeh, S. Ahmad

2017-01-01

In the present study, the oscillations of spherical fullerenes in the vicinity of a fully constrained graphene sheet are investigated. Using the continuous approximation and Lennard-Jones potential, the van der Waals (vdW) potential energy and interaction forces are obtained. The equation of motion is derived and directly solved based on the actual force distribution between the fullerene molecules and the graphene sheet. Numerical results are obtained and shown that the oscillation is sensitive to the size of the fullerene as well as the distance between the center of the fullerene and the graphene sheet.

Fullerenes as a new type of ligands for transition metals

International Nuclear Information System (INIS)

Sokolov, V.I.

2007-01-01

Fullerenes are considered as ligands in transition metal π-complexes. The following aspects are discussed: metals able to form π-complexes with fullerenes (Zr, V, Ta, Mo, W, Re, Ru, etc.); haptic numbers; homo- and hetero ligand complexes; ligand compatibility with fullerenes for different metals, including fullerenes with a disturbed structure of conjugation [ru

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)

Fullerenes and endohedrals as “big atoms”

Energy Technology Data Exchange (ETDEWEB)

Amusia, M.Ya., E-mail: amusia@vms.huji.ac.il

2013-03-12

Highlights: ► Response of multi-electron atoms to radiation is determined by correlation effects. ► The response of fullerenes and endohedrals is characterized by strong resonances. ► Most important are confinement and Giant endohedral resonances. ► Fullerene is described as a zero-thickness polarizable shell. ► Electron exchange can play a very important role in inner shell ionization. - Abstract: We present the main features of the electronic structure of the heavy atoms that is best of all seen in photoionization. We acknowledge how important was and still is investigation of the interaction between atoms and low- and high frequency lasers with big intensity. We discuss the fullerenes and endohedrals as big atoms concentrating upon their most prominent features revealed in photoionization. Namely, we discuss reflection of photoelectron wave by the static potential that mimics the fullerenes electron shell and modification of the incoming photon beam under the action of the polarizable fullerenes shell. Both effects are clearly reflected in the photoionization cross-section. We discuss the possible features of interaction between laser field of both low and high frequency and high intensity upon fullerenes and endohedrals. We envisage prominent effects of multi-electron ionization and photon emission, including high-energy photons. We emphasize the important role that can be played by electron exchange in these processes.

Fullerenes and endohedrals as “big atoms”

International Nuclear Information System (INIS)

Amusia, M.Ya.

2013-01-01

Highlights: ► Response of multi-electron atoms to radiation is determined by correlation effects. ► The response of fullerenes and endohedrals is characterized by strong resonances. ► Most important are confinement and Giant endohedral resonances. ► Fullerene is described as a zero-thickness polarizable shell. ► Electron exchange can play a very important role in inner shell ionization. - Abstract: We present the main features of the electronic structure of the heavy atoms that is best of all seen in photoionization. We acknowledge how important was and still is investigation of the interaction between atoms and low- and high frequency lasers with big intensity. We discuss the fullerenes and endohedrals as big atoms concentrating upon their most prominent features revealed in photoionization. Namely, we discuss reflection of photoelectron wave by the static potential that mimics the fullerenes electron shell and modification of the incoming photon beam under the action of the polarizable fullerenes shell. Both effects are clearly reflected in the photoionization cross-section. We discuss the possible features of interaction between laser field of both low and high frequency and high intensity upon fullerenes and endohedrals. We envisage prominent effects of multi-electron ionization and photon emission, including high-energy photons. We emphasize the important role that can be played by electron exchange in these processes

CAGEd-oPOSSUM: motif enrichment analysis from CAGE-derived TSSs.

Science.gov (United States)

Arenillas, David J; Forrest, Alistair R R; Kawaji, Hideya; Lassmann, Timo; Wasserman, Wyeth W; Mathelier, Anthony

2016-09-15

With the emergence of large-scale Cap Analysis of Gene Expression (CAGE) datasets from individual labs and the FANTOM consortium, one can now analyze the cis-regulatory regions associated with gene transcription at an unprecedented level of refinement. By coupling transcription factor binding site (TFBS) enrichment analysis with CAGE-derived genomic regions, CAGEd-oPOSSUM can identify TFs that act as key regulators of genes involved in specific mammalian cell and tissue types. The webtool allows for the analysis of CAGE-derived transcription start sites (TSSs) either provided by the user or selected from ∼1300 mammalian samples from the FANTOM5 project with pre-computed TFBS predicted with JASPAR TF binding profiles. The tool helps power insights into the regulation of genes through the study of the specific usage of TSSs within specific cell types and/or under specific conditions. The CAGEd-oPOSUM web tool is implemented in Perl, MySQL and Apache and is available at http://cagedop.cmmt.ubc.ca/CAGEd_oPOSSUM CONTACTS: anthony.mathelier@ncmm.uio.no or wyeth@cmmt.ubc.ca Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press.

Squeezing clathrate cages to host trivalent rare-earth guests

Energy Technology Data Exchange (ETDEWEB)

Wang, Jian [Iowa State Univ., Ames, IA (United States). Department of Chemistry; Ames Lab., Ames, IA (United States); He, Yuping [Sandia National Lab. (SNL-CA), Livermore, CA (United States); Mordvinova, Natalia E. [Laboratoire CRISMAT, ENSICAEN, CNRS UMR (France); Lebedev, Oleg [Laboratoire CRISMAT, ENSICAEN, CNRS UMR (France); Kovnir, Kirill [Iowa State Univ., Ames, IA (United States). Department of Chemistry; Ames Lab., Ames, IA (United States)

2017-11-01

Strike difference of the trivalent rare-earth cations from their alkali and alkaline-earth peers is in the presence of localized 4f-electrons and strong spin-orbit coupling. Placing trivalent rare-earth cations inside the fullerene molecules or in between the blocks of itinerant magnetic intermetallics gave rise to plethora of fascinating properties and materials. A long-time missing but hardly desired piece is the semiconducting or metallic compound where rare-earth cations are situated inside the oversized polyhedral cages of three-dimensional framework. In this work we present a synthesis of such compounds, rare-earth containing clathrates Ba_8-xR_xCu₁₆P₃₀. The unambiguous proofs of their composition and crystal structure were achieved by a combination of synchrotron powder diffraction, time-of-flight neutron powder diffraction, scanning-transmission electron microscopy, and electron energy-loss spectroscopy. Our quantum-mechanical calculations and experimental characterizations show that the incorporation of the rare-earth cations significantly enhances the hole mobility and concentration which results in the drastic increase in the thermoelectric performance.

Inorganic Fullerene-Like Nanoparticles and Inorganic Nanotubes

Directory of Open Access Journals (Sweden)

Reshef Tenne

2014-11-01

Full Text Available Fullerene-like nanoparticles (inorganic fullerenes; IF and nanotubes of inorganic layered compounds (inorganic nanotubes; INT combine low dimensionality and nanosize, enhancing the performance of corresponding bulk counterparts in their already known applications, as well as opening new fields of their own [1]. This issue gathers articles from the diverse area of materials science and is devoted to fullerene-like nanoparticles and nanotubes of layered sulfides and boron nitride and collects the most current results obtained at the interface between fundamental research and engineering.[...

Intratracheal administration of fullerene nanoparticles activates splenic CD11b{sup +} cells

Energy Technology Data Exchange (ETDEWEB)

Ding, Ning [Department of Immunology and Parasitology, School of Medicine, University of Occupational and Environmental Health, Japan, 1-1 Iseigaoka, Yahata-nishi-ku, Kitakyushu 807-8555 (Japan); Kunugita, Naoki [Department of Environmental Health, National Institute of Public Health, 2-3-6, Minami, Wako 351-0197 (Japan); Ichinose, Takamichi [Department of Health Sciences, Oita University of Nursing and Health Sciences, Oita 870-1201 (Japan); Song, Yuan [Department of Immunology and Parasitology, School of Medicine, University of Occupational and Environmental Health, Japan, 1-1 Iseigaoka, Yahata-nishi-ku, Kitakyushu 807-8555 (Japan); Yokoyama, Mitsuru [Bio-information Research Center, University of Occupational and Environmental Health, Japan, 1-1 Iseigaoka, Yahata-nishi-ku, Kitakyushu 807-8555 (Japan); Arashidani, Keiichi [School of Health Sciences, University of Occupational and Environmental Health, Japan, 1-1 Iseigaoka, Yahata-nishi-ku, Kitakyushu 807-8555 (Japan); Yoshida, Yasuhiro, E-mail: freude@med.uoeh-u.ac.jp [Department of Immunology and Parasitology, School of Medicine, University of Occupational and Environmental Health, Japan, 1-1 Iseigaoka, Yahata-nishi-ku, Kitakyushu 807-8555 (Japan)

2011-10-30

Highlights: {yields} Fullerene administration triggered splenic responses. {yields} Splenic responses occurred at different time-points than in the lung tissue. {yields} CD11b{sup +} cells were demonstrated to function as responder cells to fullerene. - Abstract: Fullerene nanoparticles ('Fullerenes'), which are now widely used materials in daily life, have been demonstrated to induce elevated pulmonary inflammation in several animal models; however, the effects of fullerenes on the immune system are not fully understood. In the present study, mice received fullerenes intratracheally and were sacrificed at days 1, 6 and 42. Mice that received fullerenes exhibited increased proliferation of splenocytes and increased splenic production of IL-2 and TNF-{alpha}. Changes in the spleen in response to fullerene treatment occurred at different time-points than in the lung tissue. Furthermore, fullerenes induced CDK2 expression and activated NF-{kappa}B and NFAT in splenocytes at 6 days post-administration. Finally, CD11b{sup +} cells were demonstrated to function as responder cells to fullerene administration in the splenic inflammatory process. Taken together, in addition to the effects on pulmonary responses, fullerenes also modulate the immune system.

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)

Identification of fullerenes in iron-carbon alloys structure.

Directory of Open Access Journals (Sweden)

KUZEEV Iskander Rustemovich

2017-11-01

Full Text Available Steels of various purposes are used in the construction industry, for example, as the reinforcement material in reinforced concrete structures. In the oil and gas industry, steel structures are used for storage and transportation of explosive toxic media. In this case the catastrophic damages might take place, that points at insufficiently deep knowledge about the processes running in structural materials when load is applied. Recent studies show that many properties of steel are set at the nanoscale level during crystallization from the molten metal and thermal treatment. To detect and identify fullerenes С60 and С70, which are independent nanoscale objects in steel structure, by various methods requires studying of how these objects influence on formation of steel properties. Iron atoms can serve as a catalyst and, interacting with large aromatic structures or fragments of the graphite planes, they form voluminous fullerene-type structures. The inverse phenomenon, i.e. influence of the formed nanoscale objects on structuring of the iron atoms, is also possible, as fullerene size is comparable with the size of the stable nucleus of the iron crystalline phase. The article discusses the issue of mechanisms of fullerenes formation in steels and cast irons. The most complicated issue in the study is the fullerenes identification by spectral methods as the quantity of released molecules is small. In order to increase the sensitivity of the fullerenes IR-spectrometry method, potassium bromide has been proposed to use. Dried and reduced sediment obtained as a result of dissolving iron matrix in steels is mixed with potassium bromide, the mixture becomes bright-orange. This fact points to presence of bromic fullerenes and to presence of fullerenes in the studied specimens. It is shown that the offered specimen preparation algorithm significantly increases sensitivity of the method.

Fourth class of convex equilateral polyhedron with polyhedral symmetry related to fullerenes and viruses.

Science.gov (United States)

Schein, Stan; Gayed, James Maurice

2014-02-25

The three known classes of convex polyhedron with equal edge lengths and polyhedral symmetry--tetrahedral, octahedral, and icosahedral--are the 5 Platonic polyhedra, the 13 Archimedean polyhedra--including the truncated icosahedron or soccer ball--and the 2 rhombic polyhedra reported by Johannes Kepler in 1611. (Some carbon fullerenes, inorganic cages, icosahedral viruses, geodesic structures, and protein complexes resemble these fundamental shapes.) Here we add a fourth class, "Goldberg polyhedra," which are also convex and equilateral. We begin by decorating each of the triangular facets of a tetrahedron, an octahedron, or an icosahedron with the T vertices and connecting edges of a "Goldberg triangle." We obtain the unique set of internal angles in each planar face of each polyhedron by solving a system of n equations and n variables, where the equations set the dihedral angle discrepancy about different types of edge to zero, and the variables are a subset of the internal angles in 6gons. Like the faces in Kepler's rhombic polyhedra, the 6gon faces in Goldberg polyhedra are equilateral and planar but not equiangular. We show that there is just a single tetrahedral Goldberg polyhedron, a single octahedral one, and a systematic, countable infinity of icosahedral ones, one for each Goldberg triangle. Unlike carbon fullerenes and faceted viruses, the icosahedral Goldberg polyhedra are nearly spherical. The reasoning and techniques presented here will enable discovery of still more classes of convex equilateral polyhedra with polyhedral symmetry.

Is the Use of Fullerene in Photodynamic Therapy Effective for Atherosclerosis?

International Nuclear Information System (INIS)

Nitta, Norihisa; Seko, Ayumi; Sonoda, Akinaga; Ohta, Shinichi; Tanaka, Toyohiko; Takahashi, Masashi; Murata, Kiyoshi; Takemura, Shizuki; Sakamoto, Tsutomu; Tabata, Yasuhiko

2008-01-01

The purpose of this study was to evaluate Fullerene as a therapeutic photosensitizer in the treatment of atherosclerosis. An atherosclerotic experimental rabbit model was prepared by causing intimal injury to bilateral external iliac arteries using balloon expansion. In four atherosclerotic rabbits and one normal rabbit, polyethylene glycol-modified Fullerene (Fullerene-PEG) was infused into the left external iliac artery and illuminated by light emitting diode (LED), while the right external iliac artery was only illuminated by LED. Two weeks later, the histological findings for each iliac artery were evaluated quantitatively and comparisons were made among atherosclerotic Fullerene+LED artery (n = 4), atherosclerotic light artery (n = 4), normal Fullerene+LED artery (n = 1), and normal light artery (n = 1). An additional two atherosclerotic rabbits were studied by fluorescence microscopy, after Fullerene-PEG-Cy5 complex infusion into the left external iliac artery, for evaluation of Fullerene-PEG incorporated within the atherosclerotic lesions. The degree of atherosclerosis in the atherosclerotic Fullerene+LED artery was significantly (p < 0.05) more severe than that in the atherosclerotic LED artery. No pathological change was observed in normal Fullerene+LED and LED arteries. In addition, strong accumulation of Fullerene-PEG-Cy5 complex within the plaque of the left iliac artery of the two rabbits was demonstrated, in contrast to no accumulation in the right iliac artery. We conclude that infusion of a high concentration of Fullerene-PEG followed by photo-illumination resulted not in a suppression of atherosclerosis but in a progression of atherosclerosis in experimental rabbit models. However, this intervention showed no adverse effects on the normal iliac artery

Redox potentials and binding enhancement of fullerene and fullerene-cyclodextrin systems in water and dimethylsulfoxide

Czech Academy of Sciences Publication Activity Database

Pospíšil, Lubomír; Hromadová, Magdaléna; Gál, Miroslav; Kocábová, Jana; Sokolová, Romana; Filippone, S.; Yang, J.; Guan, Z.; Rassat, A.; Zhang, Y.

2010-01-01

Roč. 48, č. 1 (2010), s. 153-162 ISSN 0008-6223 R&D Projects: GA ČR GA203/09/0705; GA ČR GA203/08/1157; GA ČR GP203/09/P502; GA MŠk LC510; GA MŠk ME09114; GA MŠk OC 140 Institutional research plan: CEZ:AV0Z40400503 Keywords : electrochemistry * fullerene s * fullerene -cyclodextrin systems Subject RIV: CG - Electrochemistry Impact factor: 4.893, year: 2010

The challenge of pelvic discontinuity: cup-cage reconstruction does better than conventional cages in mid-term.

Science.gov (United States)

Abolghasemian, M; Tangsaraporn, S; Drexler, M; Barbuto, R; Backstein, D; Safir, O; Kuzyk, P; Gross, A

2014-02-01

The use of ilioischial cage reconstruction for pelvic discontinuity has been replaced by the Trabecular Metal (Zimmer, Warsaw, Indiana) cup-cage technique in our institution, due to the unsatisfactory outcome of using a cage alone in this situation. We report the outcome of 26 pelvic discontinuities in 24 patients (20 women and four men, mean age 65 years (44 to 84)) treated by the cup-cage technique at a mean follow-up of 82 months (12 to 113) and compared them with a series of 19 pelvic discontinuities in 19 patients (18 women and one man, mean age 70 years (42 to 86)) treated with a cage at a mean follow-up of 69 months (1 to 170). The clinical and radiological outcomes as well as the survivorship of the groups were compared. In all, four of the cup-cage group (15%) and 13 (68%) of the cage group failed due to septic or aseptic loosening. The seven-year survivorship was 87.2% (95% confidence interval (CI) 71 to 103) for the cup-cage group and 49.9% (95% CI 15 to 84) for the cage-alone group (p = 0.009). There were four major complications in the cup-cage group and nine in the cage group. Radiological union of the discontinuity was found in all successful cases in the cup-cage group and three of the successful cage cases. Three hips in the cup-cage group developed early radiological migration of the components, which stabilised with a successful outcome. Cup-cage reconstruction is a reliable technique for treating pelvic discontinuity in mid-term follow-up and is preferred to ilioischial cage reconstruction. If the continuity of the bone graft at the discontinuity site is not disrupted, early migration of the components does not necessarily result in failure.

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)

Chemical Reaction and Flow Modeling in Fullerene and Nanotube Production

Science.gov (United States)

Scott, Carl D.; Farhat, Samir; Greendyke, Robert B.

2004-01-01

The development of processes to produce fullerenes and carbon nanotubes has largely been empirical. Fullerenes were first discovered in the soot produced by laser ablation of graphite [1]and then in the soot of electric arc evaporated carbon. Techniques and conditions for producing larger and larger quantities of fullerenes depended mainly on trial and error empirical variations of these processes, with attempts to scale them up by using larger electrodes and targets and higher power. Various concepts of how fullerenes and carbon nanotubes were formed were put forth, but very little was done based on chemical kinetics of the reactions. This was mainly due to the complex mixture of species and complex nature of conditions in the reactors. Temperatures in the reactors varied from several thousand degrees Kelvin down to near room temperature. There are hundreds of species possible, ranging from atomic carbon to large clusters of carbonaceous soot, and metallic catalyst atoms to metal clusters, to complexes of metals and carbon. Most of the chemical kinetics of the reactions and the thermodynamic properties of clusters and complexes have only been approximated. In addition, flow conditions in the reactors are transient or unsteady, and three dimensional, with steep spatial gradients of temperature and species concentrations. All these factors make computational simulations of reactors very complex and challenging. This article addresses the development of the chemical reaction involved in fullerene production and extends this to production of carbon nanotubes by the laser ablation/oven process and by the electric arc evaporation process. In addition, the high-pressure carbon monoxide (HiPco) process is discussed. The article is in several parts. The first one addresses the thermochemical aspects of modeling; and considers the development of chemical rate equations, estimates of reaction rates, and thermodynamic properties where they are available. The second part

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

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.

Continuum simulations of water flow past fullerene molecules

DEFF Research Database (Denmark)

Popadic, A.; Praprotnik, M.; Koumoutsakos, P.

2015-01-01

We present continuum simulations of water flow past fullerene molecules. The governing Navier-Stokes equations are complemented with the Navier slip boundary condition with a slip length that is extracted from related molecular dynamics simulations. We find that several quantities of interest...... as computed by the present model are in good agreement with results from atomistic and atomistic-continuum simulations at a fraction of the cost. We simulate the flow past a single fullerene and an array of fullerenes and demonstrate that such nanoscale flows can be computed efficiently by continuum flow...

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

Broadband electroluminescence in fullerene crystals

International Nuclear Information System (INIS)

Werner, A.T.; Anders, J.; Byrne, H.J.; Maser, W.K.; Kaiser, M.; Mittelbach, A.; Roth, S.

1993-01-01

The observation of electroluminescence from crystalline fullerenes is described. A broad band emission spectrum, extending from 400nm to 1100nm is observed. The spectrum has a primary maximum at 920nm and a weaker feature centered on 420nm. The spectral characteristics are independent of the applied field and the longer wavelength region is identical to that measured in the high excitation density photoluminescence spectrum. In addition, the electroluminescence intensity increases with the cube of the injection current, strengthening the association to the nonlinear phenomena observed in the highly excited state of fullerenes. (orig.)

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.

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.

Rescue Implantation of Expandable Cages for Severe Osteolysis and Cage Dislocation in the Lumbosacral Junction.

Science.gov (United States)

Schatlo, Bawarjan; Rohde, Veit; Solomiichuk, Volodymyr; von Eckardstein, Kajetan; Behm, Timo

2017-11-01

Osteolysis and implant loosening are commonly encountered problems after spinal instrumentation. In a patient who had previously undergone a posterior lumbar interbody fusion procedure, fusion did not occur, and a secondary cage dislocation led to an impingement of the L5 nerve root with severe radiculopathy. Revision surgery was performed. Intraoperatively, osteolysis was found to be so severe that conventional cages did not fill the void to allow for sufficient anterior column support. We used expandable transforaminal lumbar interbody fusion cages and implanted them bilaterally to replace the dislodged posterior lumbar interbody fusion cages. Clinical follow-up was uneventful. Imaging performed at 1 year showed satisfactory cage position and fusion. We propose the use of cages with the ability of ventral distraction in similar rescue interventions with cage dislocation and bone resorption. This may prevent a second surgery via a ventral approach. Copyright © 2017 Elsevier Inc. All rights reserved.

Fullerene surfactants and their use in polymer solar cells

Science.gov (United States)

Jen, Kwan-Yue; Yip, Hin-Lap; Li, Chang-Zhi

2015-12-15

Fullerene surfactant compounds useful as interfacial layer in polymer solar cells to enhance solar cell efficiency. Polymer solar cell including a fullerene surfactant-containing interfacial layer intermediate cathode and active layer.

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.

Porous organic cages

Science.gov (United States)

Tozawa, Tomokazu; Jones, James T. A.; Swamy, Shashikala I.; Jiang, Shan; Adams, Dave J.; Shakespeare, Stephen; Clowes, Rob; Bradshaw, Darren; Hasell, Tom; Chong, Samantha Y.; Tang, Chiu; Thompson, Stephen; Parker, Julia; Trewin, Abbie; Bacsa, John; Slawin, Alexandra M. Z.; Steiner, Alexander; Cooper, Andrew I.

2009-12-01

Porous materials are important in a wide range of applications including molecular separations and catalysis. We demonstrate that covalently bonded organic cages can assemble into crystalline microporous materials. The porosity is prefabricated and intrinsic to the molecular cage structure, as opposed to being formed by non-covalent self-assembly of non-porous sub-units. The three-dimensional connectivity between the cage windows is controlled by varying the chemical functionality such that either non-porous or permanently porous assemblies can be produced. Surface areas and gas uptakes for the latter exceed comparable molecular solids. One of the cages can be converted by recrystallization to produce either porous or non-porous polymorphs with apparent Brunauer-Emmett-Teller surface areas of 550 and 23m2g-1, respectively. These results suggest design principles for responsive porous organic solids and for the modular construction of extended materials from prefabricated molecular pores.

Cage-based performance capture

CERN Document Server

Savoye, Yann

2014-01-01

Nowadays, highly-detailed animations of live-actor performances are increasingly easier to acquire and 3D Video has reached considerable attentions in visual media production. In this book, we address the problem of extracting or acquiring and then reusing non-rigid parametrization for video-based animations. At first sight, a crucial challenge is to reproduce plausible boneless deformations while preserving global and local captured properties of dynamic surfaces with a limited number of controllable, flexible and reusable parameters. To solve this challenge, we directly rely on a skin-detached dimension reduction thanks to the well-known cage-based paradigm. First, we achieve Scalable Inverse Cage-based Modeling by transposing the inverse kinematics paradigm on surfaces. Thus, we introduce a cage inversion process with user-specified screen-space constraints. Secondly, we convert non-rigid animated surfaces into a sequence of optimal cage parameters via Cage-based Animation Conversion. Building upon this re...

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.

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.

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)

Sensitivity to Heavy-Metal Ions of Unfolded Fullerene Quantum Dots

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Erica Ciotta

2017-11-01

Full Text Available A novel type of graphene-like quantum dots, synthesized by oxidation and cage-opening of C60 buckminsterfullerene, has been studied as a fluorescent and absorptive probe for heavy-metal ions. The lattice structure of such unfolded fullerene quantum dots (UFQDs is distinct from that of graphene since it includes both carbon hexagons and pentagons. The basic optical properties, however, are similar to those of regular graphene oxide quantum dots. On the other hand, UFQDs behave quite differently in the presence of heavy-metal ions, in that multiple sensitivity to Cu2+, Pb2+ and As(III was observed through comparable quenching of the fluorescent emission and different variations of the transmittance spectrum. By dynamic light scattering measurements and transmission electron microscope (TEM images we confirmed, for the first time in metal sensing, that this response is due to multiple complexation and subsequent aggregation of UFQDs. Nonetheless, the explanation of the distinct behaviour of transmittance in the presence of As(III and the formation of precipitate with Pb2+ require further studies. These differences, however, also make it possible to discriminate between the three metal ions in view of the implementation of a selective multiple sensor.

The Influence of Solvent Additive on Polymer Solar Cells Employing Fullerene and Non-Fullerene Acceptors

KAUST Repository

Song, Xin

2017-11-27

Small-molecule-based non-fullerene acceptors (NFAs) are emerging as a new field in organic photovoltaics, due to their structural versatility, the tunability of their energy levels, and their ease of synthesis. High-efficiency polymer donors have been tested with these non-fullerene acceptors in order to further boost the efficiency of organic solar cells. Most of the polymer:fullerene systems are optimized with solvent additives for high efficiency, while little attention has been paid to NFA-based solar cells so far. In this report, the effect of the most common additive, 1,8-diiodooctane (DIO), on PTB7-Th:PC71BM solar cells is investigated and it is compared with non-fullerene acceptor 3,9-bis(2-methylene-(3-(1,1-dicyanomethylene)-indanone))-5,5,11,11-tetrakis(4-hexylphenyl)-dithieno[2,3-d:2′,3′-d′]-s-indaceno-[1,2-b:5,6b′]di-thiophene (ITIC) devices. It is interesting that the high boiling solvent additive does have a negative impact on the power conversion efficiency when PTB7-Th is blended with ITIC acceptor. The solar cell devices are studied in terms of their optical, photophysical, and morphological properties and find out that PTB7-Th:ITIC devices with DIO results in coarser domains, reduced absorption strength, and slightly lower mobility, while DIO improves the absorption strength of the PTB7-Th:PC71BM blend film and increase the aggregation of PC71BM in the blend, resulting in higher fill factor and Jsc.

The Influence of Solvent Additive on Polymer Solar Cells Employing Fullerene and Non-Fullerene Acceptors

KAUST Repository

Song, Xin; Gasparini, Nicola; Baran, Derya

2017-01-01

Small-molecule-based non-fullerene acceptors (NFAs) are emerging as a new field in organic photovoltaics, due to their structural versatility, the tunability of their energy levels, and their ease of synthesis. High-efficiency polymer donors have been tested with these non-fullerene acceptors in order to further boost the efficiency of organic solar cells. Most of the polymer:fullerene systems are optimized with solvent additives for high efficiency, while little attention has been paid to NFA-based solar cells so far. In this report, the effect of the most common additive, 1,8-diiodooctane (DIO), on PTB7-Th:PC71BM solar cells is investigated and it is compared with non-fullerene acceptor 3,9-bis(2-methylene-(3-(1,1-dicyanomethylene)-indanone))-5,5,11,11-tetrakis(4-hexylphenyl)-dithieno[2,3-d:2′,3′-d′]-s-indaceno-[1,2-b:5,6b′]di-thiophene (ITIC) devices. It is interesting that the high boiling solvent additive does have a negative impact on the power conversion efficiency when PTB7-Th is blended with ITIC acceptor. The solar cell devices are studied in terms of their optical, photophysical, and morphological properties and find out that PTB7-Th:ITIC devices with DIO results in coarser domains, reduced absorption strength, and slightly lower mobility, while DIO improves the absorption strength of the PTB7-Th:PC71BM blend film and increase the aggregation of PC71BM in the blend, resulting in higher fill factor and Jsc.

Photoionization of Endohedral Atoms: Collective, Reflective and Collateral Emissions

International Nuclear Information System (INIS)

Chakraborty, Himadri S.; McCune, Matthew A.; Hopper, Dale E.; Madjet, Mohamed E.; Manson, Steven T.

2009-01-01

The photoionization properties of a fullerene-confined atom differ dramatically from that of an isolated atom. In the low energy region, where the fullerene plasmons are active, the electrons of the confined atom emerge through a collective channel carrying a significant chunk of plasmon with it. The photoelectron angular distribution of the confined atom however shows far lesser impact of the effect. At higher energies, the interference between two single-electron ionization channels, one directly from the atom and another reflected off the fullerene cage, producuces oscillatory cross sections. But for the outermost atomic level, which transfers some electrons to the cage, oscillations are further modulated by the collateral emission from the part of the atomic charge density transferred to the cage. These various modes of emissions are studied for the photoionization of Ar endohedrally confined in C 60 .

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.

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.

Caging in high energy reactions

International Nuclear Information System (INIS)

Ache, H.J.

1977-01-01

The concept of caging high energy reactions is considered. It is noted that there is no easy and unambiguous way, short of a complete and very tedious product and mechanistic analysis, which is feasible only for very few systems, to determine the contribution made by caging. It is emphasized that some products resulting from the hot reaction with a certain substrate may be formed via caging while others are not. In research on the mechanism of caging the results of Roots work on the reactions of hot 18 F with the CF 3 CH 3 system seem to provide evidence for caging, with 18 F being the caged moiety, thus proceeding via a radical--radical recombination mechanism. Their work with H 2 S additive also seems to indicate that scavenging via hydrogen abstraction from H 2 S to form does not interfere with the radical--radical recombination consistent with Bunkers molecular approach to explain the cage effects. In other research a series of observations resulting from stereochemical and combined stereochemical density variation techniques seem to favor a caged-complex. It is clear that a more conclusive answer can only be reached by more systematic studies, utilizing the whole range of nuclear reactions such as (n,2n), (n,γ) and E.C. processes in mechanistically well defined systems to elucidate the effect of variations in the recoil energies, by carrying out studies in different solvents or host substances to assess the effect of the physical parameters, such as molecule size and intermolecular interactions on the escape probability or caging efficiencies

Do Lordotic Cages Provide Better Segmental Lordosis Versus Nonlordotic Cages in Lateral Lumbar Interbody Fusion (LLIF)?

Science.gov (United States)

Sembrano, Jonathan N; Horazdovsky, Ryan D; Sharma, Amit K; Yson, Sharon C; Santos, Edward R G; Polly, David W

2017-05-01

A retrospective comparative radiographic review. To evaluate the radiographic changes brought about by lordotic and nonlordotic cages on segmental and regional lumbar sagittal alignment and disk height in lateral lumbar interbody fusion (LLIF). The effects of cage design on operative level segmental lordosis in posterior interbody fusion procedures have been reported. However, there are no studies comparing the effect of sagittal implant geometry in LLIF. This is a comparative radiographic analysis of consecutive LLIF procedures performed with use of lordotic and nonlordotic interbody cages. Forty patients (61 levels) underwent LLIF. Average age was 57 years (range, 30-83 y). Ten-degree lordotic PEEK cages were used at 31 lumbar interbody levels, and nonlordotic cages were used at 30 levels. The following parameters were measured on preoperative and postoperative radiographs: segmental lordosis; anterior and posterior disk heights at operative level; segmental lordosis at supra-level and subjacent level; and overall lumbar (L1-S1) lordosis. Measurement changes for each cage group were compared using paired t test analysis. The use of lordotic cages in LLIF resulted in a significant increase in lordosis at operative levels (2.8 degrees; P=0.01), whereas nonlordotic cages did not (0.6 degrees; P=0.71) when compared with preoperative segmental lordosis. Anterior and posterior disk heights were significantly increased in both groups (Plordosis (lordotic P=0.86 vs. nonlordotic P=0.25). Lordotic cages provided significant increase in operative level segmental lordosis compared with nonlordotic cages although overall lumbar lordosis remained unchanged. Anterior and posterior disk heights were significantly increased by both cages, providing basis for indirect spinal decompression.

Automatic production of fullerenes by a JxB arc jet discharge

International Nuclear Information System (INIS)

Mieno, Tetsu

1995-01-01

Effective production of many kinds of fullerenes including higher fullerenes and endohedral metallo-fullerenes are necessary to advance fullerene science and technology. Currently, the DC arc discharge method is the most effective method to produce fullerenes. However, carbon atoms evaporated from the anode tend to deposit on the cathode, which grow towards the anode, and obstruct the control of the arc discharge. Furthermore, deposited carbon should be removed to maintain continuous fullerene production. Here, to reduce the deposition of carbon on the cathode, a new discharge method is introduced and the experiment performed. When steady magnetic field is applied perpendicular to the DC current of the arc, ions and electrons are accelerated by JxB force as a plasma jet in the vertical direction. This plasma flow also accelerates helium convection due to the viscosity effect. Therefore, the carbon atoms and carbon neutrals are both blown up by the arc jet before arriving at the cathode. The arc flame in the experiment is actually observed to extend upwards, which dearly indicates the effect of the JxB force

Importance of the Donor:Fullerene intermolecular arrangement for high-efficiency organic photovoltaics

KAUST Repository

Graham, Kenneth; Cabanetos, Clement; Jahnke, Justin P.; Idso, Matthew N.; El Labban, Abdulrahman; Ngongang Ndjawa, Guy Olivier; Heumueller, Thomas; Vandewal, Koen; Salleo, Alberto; Chmelka, Bradley F.; Amassian, Aram; Beaujuge, Pierre; McGehee, Michael D.

2014-01-01

The performance of organic photovoltaic (OPV) material systems are hypothesized to depend strongly on the intermolecular arrangements at the donor:fullerene interfaces. A review of some of the most efficient polymers utilized in polymer:fullerene PV devices, combined with an analysis of reported polymer donor materials wherein the same conjugated backbone was used with varying alkyl substituents, supports this hypothesis. Specifically, the literature shows that higher-performing donor-acceptor type polymers generally have acceptor moieties that are sterically accessible for interactions with the fullerene derivative, whereas the corresponding donor moieties tend to have branched alkyl substituents that sterically hinder interactions with the fullerene. To further explore the idea that the most beneficial polymer:fullerene arrangement involves the fullerene docking with the acceptor moiety, a family of benzo[1,2-b:4,5-b]dithiophene-thieno[3,4-c]pyrrole-4,6-dione polymers (PBDTTPD derivatives) was synthesized and tested in a variety of PV device types with vastly different aggregation states of the polymer. In agreement with our hypothesis, the PBDTTPD derivative with a more sterically accessible acceptor moiety and a more sterically hindered donor moiety shows the highest performance in bulk-heterojunction, bilayer, and low-polymer concentration PV devices where fullerene derivatives serve as the electron-accepting materials. Furthermore, external quantum efficiency measurements of the charge-transfer state and solid-state two-dimensional (2D) 13C{1H} heteronuclear correlation (HETCOR) NMR analyses support that a specific polymer:fullerene arrangement is present for the highest performing PBDTTPD derivative, in which the fullerene is in closer proximity to the acceptor moiety of the polymer. This work demonstrates that the polymer:fullerene arrangement and resulting intermolecular interactions may be key factors in determining the performance of OPV material systems

Importance of the Donor:Fullerene intermolecular arrangement for high-efficiency organic photovoltaics

KAUST Repository

Graham, Kenneth

2014-07-09

The performance of organic photovoltaic (OPV) material systems are hypothesized to depend strongly on the intermolecular arrangements at the donor:fullerene interfaces. A review of some of the most efficient polymers utilized in polymer:fullerene PV devices, combined with an analysis of reported polymer donor materials wherein the same conjugated backbone was used with varying alkyl substituents, supports this hypothesis. Specifically, the literature shows that higher-performing donor-acceptor type polymers generally have acceptor moieties that are sterically accessible for interactions with the fullerene derivative, whereas the corresponding donor moieties tend to have branched alkyl substituents that sterically hinder interactions with the fullerene. To further explore the idea that the most beneficial polymer:fullerene arrangement involves the fullerene docking with the acceptor moiety, a family of benzo[1,2-b:4,5-b]dithiophene-thieno[3,4-c]pyrrole-4,6-dione polymers (PBDTTPD derivatives) was synthesized and tested in a variety of PV device types with vastly different aggregation states of the polymer. In agreement with our hypothesis, the PBDTTPD derivative with a more sterically accessible acceptor moiety and a more sterically hindered donor moiety shows the highest performance in bulk-heterojunction, bilayer, and low-polymer concentration PV devices where fullerene derivatives serve as the electron-accepting materials. Furthermore, external quantum efficiency measurements of the charge-transfer state and solid-state two-dimensional (2D) 13C{1H} heteronuclear correlation (HETCOR) NMR analyses support that a specific polymer:fullerene arrangement is present for the highest performing PBDTTPD derivative, in which the fullerene is in closer proximity to the acceptor moiety of the polymer. This work demonstrates that the polymer:fullerene arrangement and resulting intermolecular interactions may be key factors in determining the performance of OPV material systems

The role of fullerene shell upon stuffed atom polarization potential

OpenAIRE

Amusia, M. Ya.; Chernysheva, L. V.

2015-01-01

We have demonstrated that the polarization of the fullerene shell considerably alters the polarization potential of an atom, stuffed inside a fullerene. This essentially affects the electron elastic scattering phases as well as corresponding cross-sections. We illustrate the general trend by concrete examples of electron scattering by endohedrals of Neon and Argon. To obtain the presented results, we have suggested a simplified approach that permits to incorporate the effect of fullerenes pol...

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.

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.

Outcomes of interbody fusion cages used in 1 and 2-levels anterior cervical discectomy and fusion: titanium cages versus polyetheretherketone (PEEK) cages.

Science.gov (United States)

Niu, Chi-Chien; Liao, Jen-Chung; Chen, Wen-Jer; Chen, Lih-Huei

2010-07-01

A prospective study was performed in case with cervical spondylosis who underwent anterior cervical discectomy and fusion (ACDF) with titanium or polyetheretherketone (PEEK) cages. To find out which fusion cage yielded better clinical and radiographic results. Although use of autogenous iliac-bone grafts in ACDF for cervical disc diseases remain standard surgical procedure, donor site morbidity and graft collapse or breakage are concerns. Cage technology was developed to prevent these complications. However, there is no comparison regarding the efficacy between titanium and PEEK cage. January 2005 to January 2006, 53 patients who had 1 and 2-levels ACDF with titanium or PEEK cages were evaluated. We measured the rate and amount of interspace collapse, segmental sagittal angulations, and the radiographic fusion success rate. Odom criteria were used to assess the clinical results. The fusion rate was higher in the PEEK group (100% vs. 86.5%, P=0.0335). There was no significant difference between both groups in loss of cervical lordosis (3.2 + or - 2.4 vs. 2.8 + or - 3.4, P=0.166). The mean anterior interspace collapse (1.6 + or - 1.0 mm) in the titanium group was significantly higher than the collapse of the PEEK group (0.5 + or - 0.6 mm) (PPEEK group (PPEEK group achieved an 80% rate of successful clinical outcomes, compared with 75% in the titanium group (P=0.6642). The PEEK cage is superior to the titanium cage in maintaining cervical interspace height and radiographic fusion after 1 and 2-levels anterior cervical decompression procedures.

Polymer solar cells with novel fullerene-based acceptor

International Nuclear Information System (INIS)

Riedel, I.; Martin, N.; Giacalone, F.; Segura, J.L.; Chirvase, D.; Parisi, J.; Dyakonov, V.

2004-01-01

Alternative acceptor materials are possible candidates to improve the optical absorption and/or the open circuit voltage of polymer-fullerene solar cells. We studied a novel fullerene-type acceptor, DPM-12, for application in polymer-fullerene bulk heterojunction photovoltaic devices. Though DPM-12 has the identical redox potentials as methanofullerene PCBM, surprisingly high open circuit voltages in the range V OC =0.95 V were measured for OC 1 C 10 -PPV:DPM-12-based samples. The potential for photovoltaic application was studied by means of photovoltaic characterization of solar cells including current-voltage measurements and external quantum yield spectroscopy. Further studies were carried out by profiling the solar cell parameters vs. temperature and white light intensity

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.

The Evolution of the Cup-Cage Technique for Major Acetabular Defects: Full and Half Cup-Cage Reconstruction.

Science.gov (United States)

Sculco, Peter K; Ledford, Cameron K; Hanssen, Arlen D; Abdel, Matthew P; Lewallen, David G

2017-07-05

Complex acetabular reconstruction for major bone loss can require advanced methods such as the use of a cup-cage construct. The purpose of this study was to review outcomes after the initial development of the cup-cage technique and the subsequent evolution to the use of a half cup-cage construct. We performed a retrospective, single-center review of 57 patients treated with cup-cage reconstruction for major acetabular bone loss. All patients had major acetabular defects graded as Paprosky Type 2B through 3B, with 34 (60%) having an associated pelvic discontinuity. Thirty patients received a full cup-cage construct and 27, a half cup-cage construct. The mean follow-up was 5 years. Both the full and half cup-cage cohorts demonstrated significantly improved Harris hip score (HHS) values, from 36 to 72 at a minimum of 2 years of follow-up (p cup-cage constructs and 6 (22%) of the half cup-cage constructs. One patient with a full cup-cage construct underwent re-revision of the acetabular component for progressive migration and aseptic loosening. Short-term survivorship free from re-revision for any cause or reoperation was 89% (83% and 96% for full and half cup-cage cohorts, respectively). Both full and half cup-cage constructs demonstrated successful clinical outcomes and survivorship in the treatment of major acetabular defects and pelvic discontinuity. Each method is utilized on the basis of individual intraoperative findings, including the extent and pattern of bone loss, the quality and location of host bone remaining after preparation, and the presence of pelvic discontinuity. Longer-term follow-up is required to understand the durability of these constructs in treating major acetabular defects and pelvic discontinuity. Therapeutic Level III. See Instructions for Authors for a complete description of levels of evidence.

Development of furnished cages for laying hens.

Science.gov (United States)

Appleby, M C; Walker, A W; Nicol, C J; Lindberg, A C; Freire, R; Hughes, B O; Elson, H A

2002-09-01

1. A 3-year trial was carried out of cages for laying hens, occupying a full laying house. The main cage designs used were 5000 cm2 in area, 50 cm high at the rear and furnished with nests and perches. F cages had a front rollaway nest at the side, lined with artificial turf. FD cages also had a dust bath containing sand over the nest. H cages had two nest hollows at the side, one in front of the other. They were compared with conventional cages 2500 cm2 in area and 38 cm high at the rear. 2. Cages were stocked with from 4 to 8 ISA Brown hens per cage, resulting in varied allowances of area, feeder and perch per bird. No birds were beak trimmed. In F and FD cages two further treatments were applied: nests and dust baths were sometimes fitted with gates to exclude birds from dust baths in the morning and from both at night; elevated food troughs, with a lip 33 cm above the cage floor, were compared with standard troughs. 3. Management of the house was generally highly successful, with temperature control achieved by ventilation. Egg production was above breeders' standards and not significantly affected by cage design. More eggs per bird were collected when there were fewer birds per cage but food consumption also then tended to be higher. 4. The number of downgraded eggs was variable, with some tendency for more in furnished cages. Eggs laid in dust baths were often downgraded. Those laid at the back of the cage were frequently dirty because of accumulation of droppings. H nests were unsuccessful, with less than 50% of eggs laid in the nest hollows. However, up to 93% of eggs were laid in front rollaways, and few of these were downgraded. 5. Feather and foot damage were generally less in furnished than in conventional cages, greater where there were more birds per cage. With an elevated food trough there was less feather damage but more overgrowth of claws. In year 2, mortality was greater in cages with more birds. 6. Pre-laying behaviour was mostly settled in

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.

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

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.

Disparities in Ammonia, Temperature, Humidity, and Airborne Particulate Matter between the Micro-and Macroenvironments of Mice in Individually Ventilated Caging

Science.gov (United States)

Rosenbaum, Matthew D; VandeWoude, Susan; Volckens, John; Johnson, Thomas E

2010-01-01

Animal room environmental parameters typically are monitored with the assumption that the environment within the cage closely mirrors the room environment. This study evaluated that premise by examining macro- (room) and microenvironmental (cage) parameters in individually ventilated cages housing mice with variable amounts of bedding over a period of 17 d without cage changes. Intracage ammonia levels remained within recommended human guidelines but were higher than room levels, confirming that microisolation caging is efficient at preventing ammonia generated from animal waste from escaping into the room. Humidity and temperature within cages were consistently higher than room levels. Particles in the room predominantly consisted of fine particles (diameter less than 2.5 µm), presumably from the ambient atmosphere; some of these particles were found in the cage microenvironment. In addition, mouse activity within cages produced larger particles, and these particles contributed to substantially higher aerosol mass concentrations within the cage. These findings demonstrate that, although cage and room environmental parameters differ, knowledge of room environmental conditions can be used to predict certain conditions within the cage. This association is relevant in that typical animal care standard operating procedures rely on room measurements, not intracage measurements, which arguably are more important for assessing animal welfare. Further, location and ambient climate can influence particle concentrations in the room, and consequently within the animal cage, suggesting local weather patterns and air quality may account for variability among studies conducted at sites that are geographically divergent. PMID:20353692

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...

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.

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.

Fullerene-Based Symmetry in Hibiscus rosa-sinensis Pollen

Science.gov (United States)

Andrade, Kleber; Guerra, Sara; Debut, Alexis

2014-01-01

The fullerene molecule belongs to the so-called super materials. The compound is interesting due to its spherical configuration where atoms occupy positions forming a mechanically stable structure. We first demonstrate that pollen of Hibiscus rosa-sinensis has a strong symmetry regarding the distribution of its spines over the spherical grain. These spines form spherical hexagons and pentagons. The distance between atoms in fullerene is explained applying principles of flat, spherical, and spatial geometry, based on Euclid’s “Elements” book, as well as logic algorithms. Measurements of the pollen grain take into account that the true spine lengths, and consequently the real distances between them, are measured to the periphery of each grain. Algorithms are developed to recover the spatial effects lost in 2D photos. There is a clear correspondence between the position of atoms in the fullerene molecule and the position of spines in the pollen grain. In the fullerene the separation gives the idea of equal length bonds which implies perfectly distributed electron clouds while in the pollen grain we suggest that the spines being equally spaced carry an electrical charge originating in forces involved in the pollination process. PMID:25003375

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.

Table of periodic properties of fullerenes based on structural parameters.

Science.gov (United States)

Torrens, Francisco

2004-01-01

The periodic table (PT) of the elements suggests that hydrogen could be the origin of everything else. The construction principle is an evolutionary process that is formally similar to those of Darwin and Oparin. The Kekulé structure count and permanence of the adjacency matrix of fullerenes are related to structural parameters involving the presence of contiguous pentagons p, q and r. Let p be the number of edges common to two pentagons, q the number of vertices common to three pentagons, and r the number of pairs of nonadjacent pentagon edges shared between two other pentagons. Principal component analysis (PCA) of the structural parameters and cluster analysis (CA) of the fullerenes permit classifying them and agree. A PT of the fullerenes is built based on the structural parameters, PCA and CA. The periodic law does not have the rank of the laws of physics. (1) The properties of the fullerenes are not repeated; only, and perhaps, their chemical character. (2) The order relationships are repeated, although with exceptions. The proposed statement is the following: The relationships that any fullerene p has with its neighbor p + 1 are approximately repeated for each period.

Procedure of identification of fullerenes isolated from iron-carbon alloys

International Nuclear Information System (INIS)

Zakirnichnaya, M.M.

2001-01-01

A method of fullerenes isolation from the structure of iron-carbon alloys and their identification using physical methods which provide determination of the different parameters of nanoobjects is developed. Qualitative (mass-spectrometry of positive and negative ions, small angle X-ray scattering) and quantitative (IR-spectrometry, liquid chromatography) evaluation of fullerenes in the samples obtained from iron-carbon alloys and their visual observation using scanning tunnel microscopy are performed. It is found that the method provides isolation and identification of fullerenes present in the structure of steels and irons [ru

Continuum Navier-Stokes modelling of water ow past fullerene molecules

DEFF Research Database (Denmark)

Walther, J. H.; Popadic, A.; Koumoutsakos, P.

We present continuum simulations of water flow past fullerene molecules. The governing Navier-Stokes equations are complemented with the Navier slip boundary condition with a slip length that is extracted from related molecular dynamics simulations. We find that several quantities of interest...... as computed by the present model are in good agreement with results from atomistic and atomistic-continuum simulations at a fraction of the computational cost. We simulate the flow past a single fullerene and an array of fullerenes and demonstrate that such nanoscale flows can be computed efficiently...

Continuum Navier-Stokes modelling of water flow past fullerene molecules

DEFF Research Database (Denmark)

Walther, J. H.; Popadic, A.; Koumoutsakos, P.

We present continuum simulations of water flow past fullerene molecules. The governing Navier-Stokes equations are complemented with the Navier slip boundary condition with a slip length that is extracted from related molecular dynamics simulations. We find that several quantities of interest...... as computed by the present model are in good agreement with results from atomistic and atomistic-continuum simulations at a fraction of the computational cost. We simulate the flow past a single fullerene and an array of fullerenes and demonstrate that such nanoscale flows can be computed efficiently...

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.

Carboxylated fullerene at the oil/water interface

OpenAIRE

Li, R; Chai, Y; Jiang, Y; Ashby, PD; Toor, A; Russell, TP

2017-01-01

© 2017 American Chemical Society. The self-assembly of carboxylated fullerene with poly(styrene-b-2-vinylpyridine) (PS-b-P2VP) with different molecular weights, poly-2-vinylpyridine, and amine-terminated polystyrene, at the interface between toluene and water was investigated. For all values of the pH, the functionalized fullerene interacted with the polymers at the water/toluene interface, forming a nanoparticle network, reducing the interfacial tension. At pH values of 4.84 and 7.8, robust,...

[Experiences with cage combinations for guinea pigs].

Science.gov (United States)

von Zychlinski, J

1989-01-01

Special cage units described in 1982 for guinea pigs have been used either as cages for small groups of breeding animals or for caging of growing animals. By using these cages the following advantages have been noted; the cage size can be adapted to number, age and body weight of the animals; aggression and panic are avoided by corners, walls and tunnels; economic use of breeding males by mating with more females.

Vibrational Spectra of Tetrahedral Fullerenes.

Science.gov (United States)

Cheng; Li; Tang

1999-01-01

From the topological structures of the following classes of tetrahedral fullerenes-(1) Cn(h, h; -i, i), Cn(h, 0; -i, 2i), Cn(2h + i, -h + i; i, i), Cn(h - i, h + 2i; -i, 2i), and Cn(h, i; 0, i) for Td symmetry; (2) Cn(h, k; k, h), Cn(h, k; -h - k, k), and Cn(h, k; -h, h + k) for Th symmetry; (3) Cn(h, k; i, j) for T symmetry-we have obtained theoretically the formulas for the numbers of their IR and Raman active modes for all of the tetrahedral fullerenes through the decomposition of their nuclear motions into irreducible representations by means of group theory. Copyright 1999 Academic Press.

Biomechanics of an Expandable Lumbar Interbody Fusion Cage Deployed Through Transforaminal Approach

Science.gov (United States)

Mica, Michael Conti; Voronov, Leonard I.; Carandang, Gerard; Havey, Robert M.; Wojewnik, Bartosz

2017-01-01

Introduction A novel expandable lumbar interbody fusion cage has been developed which allows for a broad endplate footprint similar to an anterior lumbar interbody fusion (ALIF); however, it is deployed from a minimally invasive transforaminal unilateral approach. The perceived benefit is a stable circumferential fusion from a single approach that maintains the anterior tension band of the anterior longitudinal ligament. The purpose of this biomechanics laboratory study was to evaluate the biomechanical stability of an expandable lumbar interbody cage inserted using a transforaminal approach and deployed in situ compared to a traditional lumbar interbody cage inserted using an anterior approach (control device). Methods Twelve cadaveric spine specimens (L1-L5) were tested intact and after implantation of both the control and experimental devices in two (L2-L3 and L3-L4) segments of each specimen; the assignments of the control and experimental devices to these segments were alternated. Effect of supplemental pedicle screw-rod stabilization was also assessed. Moments were applied to the specimens in flexion-extension (FE), lateral bending (LB), and axial rotation (AR). The effect of physiologic preload on construct stability was evaluated in FE. Segmental motions were measured using an optoelectronic motion measurement system. Results The deployable expendable TLIF cage and control devices significantly reduced FE motion with and without compressive preload when compared to the intact condition (p0.05). Adding bilateral pedicle screws resulted in further reduction of ROM for all loading modes compared to intact condition, with no statistical difference between the two constructs (p>0.05). Conclusions The ability of the deployable expendable interbody cage in reducing segmental motions was equivalent to the control cage when used as a stand-alone construct and also when supplemented with bilateral pedicle screw-rod instrumentation. The larger footprint of the fully

In vivo biology and toxicology of fullerenes and their derivatives

DEFF Research Database (Denmark)

Nielsen, Gunnar Damgård; Roursgaard, Martin; Jensen, Keld Alstrup

2008-01-01

Fullerenes represent a group of nanoparticles discovered in 1985. They are spherical molecules consisting entirely of carbon atoms (C(x)) to which side chains can be added, furnishing compounds with widely different properties. Fullerenes interact with biological systems, for example, by enzyme i...

Porphyrin and fullerene-based artificial photosynthetic materials for photovoltaics

International Nuclear Information System (INIS)

Imahori, Hiroshi; Kashiwagi, Yukiyasu; Hasobe, Taku; Kimura, Makoto; Hanada, Takeshi; Nishimura, Yoshinobu; Yamazaki, Iwao; Araki, Yasuyuki; Ito, Osamu; Fukuzumi, Shunichi

2004-01-01

We have developed artificial photosynthetic systems in which porphyrins and fullerenes are self-assembled as building blocks into nanostructured molecular light-harvesting materials and photovoltaic devices. Multistep electron transfer strategy has been combined with our finding that porphyrin and fullerene systems have small reorganization energies, which are suitable for the construction of light energy conversion systems as well as artificial photosynthetic models. Highly efficient photosynthetic electron transfer reactions have been realized at ITO electrodes modified with self-assembled monolayers of porphyrin oligomers as well as porphyrin-fullerene linked systems. Porphyrin-modified gold nanoclusters have been found to have potential as artificial photosynthetic materials. These results provide basic information for the development of nanostructured artificial photosynthetic systems

Co-Pt nanoparticles encapsulated in carbon cages prepared by sonoelectrodeposition

Energy Technology Data Exchange (ETDEWEB)

Luong, Nguyen Hoang; Hai, Nguyen Hoang; Phu, Nguyen Dang [Center for Materials Science, Faculty of Physics, Hanoi University of Science, Vietnam National University, Hanoi, 334 Nguyen Trai, Hanoi (Viet Nam); MacLaren, D A, E-mail: luongnh@vnu.edu.vn [School of Physics and Astronomy, University of Glasgow, Glasgow, G12 8QQ (United Kingdom)

2011-07-15

Co-Pt nanoparticles encapsulated in carbon cages have been prepared by sonoelectrodeposition followed by annealing in a CO atmosphere. Sonoelectrodeposition is a useful technique to make metallic nanoparticles, using ultrasound during electrodeposition to remove nanoparticles as they grow on the cathode surface. We used an electrolyte containing chloroplatinic acid and cobalt chloride and found that the atomic ratio of Co:Pt in the as-formed materials varied from 0.2 to 0.8 as the deposition current density was changed from 15 to 35 mA cm{sup -2}. However, the as-deposited materials were inhomogeneous, comprising a mixture of Pt-rich and Co-rich nanoparticles. X-ray diffraction indicated that subsequent heat treatment (700 deg. C for 1 h) under CO gas created an ordered CoPt alloy phase that exhibited hard magnetic properties. Transmission electron microscopy showed many of the resulting nanoparticles to be encapsulated in carbon cages, which we ascribe to Co-catalyzed decomposition of CO during annealing. The thickness of the carbon cages was about ten layers, which may have helped reduce sintering during annealing. The size of the resultant nanoparticles was about 100 nm diameter, larger than the typical 5-10 nm diameter of as-deposited nanoparticles.

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.

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

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 ...

Ultra-low friction and excellent elastic recovery of fullerene-like ...

Indian Academy of Sciences (India)

Multilayer fullerene-like hydrogenated carbon (FL-C:H) films were synthesized by using the chemical vapourdeposition technique with a different flow rate of methane. The typical fullerene-like structure of as-prepared films wasinvestigated by using transmission electron microscopy and Raman spectra. The prepared ...

Fullerene-like CP x: A first-principles study of the relative stability of precursors and defect energetics during synthetic growth

International Nuclear Information System (INIS)

Furlan, A.; Gueorguiev, G.K.; Hoegberg, H.; Stafstroem, S.; Hultman, L.

2006-01-01

Inherently nanostructured CP x compounds were studied by first-principles calculations. Geometry optimizations and cohesive energy comparisons show stability for C 3 P, C 2 P, C 3 P 2 , CP, and P 4 (P 2 ) species in isolated form as well as incorporated in graphene layers. The energy cost for structural defects, arising from the substitution of C for P and intercalation of P atoms in graphene, was also evaluated. We find a larger curvature of the graphene sheets and a higher density of cross-linkage sites in comparison to fullerene-like (FL) CN x , which is explained by differences in the bonding between P and N. Thus, the computational results extend the scope of fullerene-like thin film materials with FL-CP x and provide insights for its structural properties

The impact of chemical structure and molecular packing on the electronic polarisation of fullerene arrays.

Science.gov (United States)

Few, Sheridan; Chia, Cleaven; Teo, Daniel; Kirkpatrick, James; Nelson, Jenny

2017-07-19

Electronic polarisation contributes to the electronic landscape as seen by separating charges in organic materials. The nature of electronic polarisation depends on the polarisability, density, and arrangement of polarisable molecules. In this paper, we introduce a microscopic, coarse-grained model in which we treat each molecule as a polarisable site, and use an array of such polarisable dipoles to calculate the electric field and associated energy of any arrangement of charges in the medium. The model incorporates chemical structure via the molecular polarisability and molecular packing patterns via the structure of the array. We use this model to calculate energies of charge pairs undergoing separation in finite fullerene lattices of different chemical and crystal structures. The effective dielectric constants that we estimate from this approach are in good quantitative agreement with those measured experimentally in C 60 and phenyl-C 61 -butyric acid methyl ester (PCBM) films, but we find significant differences in dielectric constant depending on packing and on direction of separation, which we rationalise in terms of density of polarisable fullerene cages in regions of high field. In general, we find lattices containing molecules of more isotropic polarisability tensors exhibit higher dielectric constants. By exploring several model systems we conclude that differences in molecular polarisability (and therefore, chemical structure) appear to be less important than differences in molecular packing and separation direction in determining the energetic landscape for charge separation. We note that the results are relevant for finite lattices, but not necessarily for infinite systems. We propose that the model could be used to design molecular systems for effective electronic screening.

Theoretical investigation on the alkali-metal doped BN fullerene as a material for hydrogen storage

International Nuclear Information System (INIS)

Venkataramanan, Natarajan Sathiyamoorthy; Belosludov, Rodion Vladimirovich; Note, Ryunosuke; Sahara, Ryoji; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki

2010-01-01

Graphical abstract: First-principles calculations have been used to investigate hydrogen adsorption on alkali atom doped B 36 N 36 clusters. Adsorption of alkali atoms involves a charge transfer process, creating positively-charged alkali atoms and this polarizes the H 2 molecules and increases their binding energy. The maximum hydrogen storage capacity of Li doped BN fullerene is 8.9 wt.% in which 60 hydrogen atoms were chemisorbed and 12 H 2 were adsorbed in molecular form. - Abstract: First-principles calculations have been used to investigate hydrogen adsorption on alkali atom doped B 36 N 36 clusters. The alkali atom adsorption takes place near the six tetragonal bridge sites available on the cage, thereby avoiding the notorious clustering problem. Adsorption of alkali atoms involves a charge transfer process, creating positively charged alkali atoms and this polarizes the H 2 molecules thereby, increasing their binding energy. Li atom has been found to adsorb up to three hydrogen molecules with an average binding energy of 0.189 eV. The fully doped Li 6 B 36 N 36 cluster has been found to hold up to 18 hydrogen molecules with the average binding energy of 0.146 eV. This corresponds to a gravimetric density of hydrogen storage of 3.7 wt.%. Chemisorption on the Li 6 B 36 N 36 has been found to be an exothermic reaction, in which 60 hydrogen atoms chemisorbed with an average chemisorption energy of -2.13 eV. Thus, the maximum hydrogen storage capacity of Li doped BN fullerene is 8.9 wt.% in which 60 hydrogen atoms were chemisorbed and 12 hydrogen molecules were adsorbed in molecular form.

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.

Centrosymmetric Graphs And A Lower Bound For Graph Energy Of Fullerenes

Directory of Open Access Journals (Sweden)

Katona Gyula Y.

2014-11-01

Full Text Available The energy of a molecular graph G is defined as the summation of the absolute values of the eigenvalues of adjacency matrix of a graph G. In this paper, an infinite class of fullerene graphs with 10n vertices, n ≥ 2, is considered. By proving centrosymmetricity of the adjacency matrix of these fullerene graphs, a lower bound for its energy is given. Our method is general and can be extended to other class of fullerene graphs.

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.

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

Quasi-unipolar pentacene films embedded with fullerene for non-volatile organic transistor memories

Energy Technology Data Exchange (ETDEWEB)

Lee, Juhee; Lee, Sungpyo; Lee, Moo Hyung; Kang, Moon Sung, E-mail: mskang@ssu.ac.kr [Department of Chemical Engineering, Soongsil University, Seoul 156-743 (Korea, Republic of)

2015-02-09

Quasi-unipolar non-volatile organic transistor memory (NOTM) can combine the best characteristics of conventional unipolar and ambipolar NOTMs and, as a result, exhibit improved device performance. Unipolar NOTMs typically exhibit a large signal ratio between the programmed and erased current signals but also require a large voltage to program and erase the memory cells. Meanwhile, an ambipolar NOTM can be programmed and erased at lower voltages, but the resulting signal ratio is small. By embedding a discontinuous n-type fullerene layer within a p-type pentacene film, quasi-unipolar NOTMs are fabricated, of which the signal storage utilizes both electrons and holes while the electrical signal relies on only hole conduction. These devices exhibit superior memory performance relative to both pristine unipolar pentacene devices and ambipolar fullerene/pentacene bilayer devices. The quasi-unipolar NOTM exhibited a larger signal ratio between the programmed and erased states while also reducing the voltage required to program and erase a memory cell. This simple approach should be readily applicable for various combinations of advanced organic semiconductors that have been recently developed and thereby should make a significant impact on organic memory research.

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.

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.

TiN thin film deposition by cathodic cage discharge: effect of cage configuration and active species

International Nuclear Information System (INIS)

De Freitas Daudt, N; Cavalcante Braz, D; Alves Junior, C; Pereira Barbosa, J C; Barbalho Pereira, M

2012-01-01

Plasma cathodic cage technique was developed recently in order to eliminate phenomena such as edge effects and overheating, which occur during conventional nitriding processes. In this work, the effect of plasma active species and cage configurations during thin film deposition of TiN were studied. This compound was chosen because its properties are very sensitive to slight variations in chemical composition and film thickness, becoming a good monitoring tool in fabrication process control. In order to verify the effect of cage geometry on the discharge and characteristics of the grown film, a cage made of titanium was used with different numbers and distribution of holes. Furthermore, different amounts of hydrogen were added to the Ar + N2 plasma atmosphere. Flow rates of Ar and N2 gas were fixed at 4 and 3 sccm, respectively and flow rates of H 2 gas was 0, 1 and 2 sccm. Plasma species, electrical discharge and physical characteristics of the grown film were analyzed by Optical Emission Spectroscopy (OES), Atomic Force Microscopy (AFM), X-Ray Diffraction. It was observed by OES that the luminous intensity associated to Hα species is not proportional to flow rate of H 2 gas. Electrical efficiency of the system, crystal structure and topography of the TiN film are strongly influenced by this behavior. For constant flow rate of H 2 gas, it was found that with more holes at the top of the cage, deposition rate, crystallinity and roughness are higher, if compared to cages with a small number of holes at the top of cage. On the other hand, the opposite behavior was observed when more holes were located at the sidewall of cage.

Nuclear reactions and radionuclides in the study of fullerenes

International Nuclear Information System (INIS)

Nakahara, H.; Sueki, K.; Sato, W.; Akiyama, K.

2000-01-01

Radiochemical techniques have been applied in various ways to the study of fullerenes and metallofullerenes for the past several years, and they have provided invaluable information pertaining to the stability, structures, and formation of the novel carbon material. This paper reviews those experimental results that have fully shown the usefullness and uniqueness of radionuclides demonstrated in the field of fullerene science. (author)

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.

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.

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.

Superconducting Fullerene Nanowhiskers

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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 (K_xC₆₀NWs, while the superconducting volume fractions changed with x. The highest shielding fraction of a full shielding volume was observed in the material of K_3.3C₆₀NW 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 K_xC₆₀NWs in comparison to those of K_xC₆₀ crystals, which show superconductivity at 19 K in K₃C₆₀. The lattice structures are also discussed, based on the x-ray diffraction (XRD analyses.

Frontier research at ANSTO with neutrons

International Nuclear Information System (INIS)

Gadd, G.E.

1999-01-01

In the last decade there has been considerable interest in the new form of carbon called fullerenes. Instead of hexagonal rings of carbon atoms arranged in planar sheets in graphite or a 3-D tetrahedral structure in diamond, this new form of carbon consists of closed cages of carbon atoms. The fullerene which has gained the most notoriety has been C 60, 'buckminsterfullerene' or 'buckyballs'. This has the geometry of a soccer ball where the carbon atoms correspond to the vertices of the seams. As well as these cages, long hollow tubes of carbon have also been formed called carbon nanotubes. These new carbon materials are poised to create new technologies in the fields of new materials, superconductors, electronic components, medical drugs, radioisotopes and radiotracers. At ANSTO the strategy of combining frontier research with the use of neutrons has been taken, to try and produce a useful end product related to our core activities. The research has focussed on trying to trap atoms (molecules) inside the centre of fullerene cages and in particular C 60 or in the solid fullerene lattice in the spaces between the closely packed cages. Neutrons from our research nuclear reactor serve a two-fold purpose. Neutron diffraction has been used to elucidate the crystal structure of the new materials followed by neutron irradiation to activate the trapped species for possible uses in radiopharmaceutical and industrial radiotracer applications. (author)

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

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.

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.

Geochemie fullerenů

Czech Academy of Sciences Publication Activity Database

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

2010-01-01

Roč. 104, č. 8 (2010), s. 762-769 ISSN 0009-2770 R&D Projects: GA ČR GA205/07/0772; GA MŠk LC510; GA MŠk(CZ) LC528 Institutional research plan: CEZ:AV0Z40400503; CEZ:AV0Z10100520 Keywords : geochemistry * fullerene s * geological materials Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 0.620, year: 2010

A pseudoatom in a cage: trimetallofullerene Y(3)@C(80) mimics y(3)n@c(80) with nitrogen substituted by a pseudoatom.

Science.gov (United States)

Popov, Alexey A; Zhang, Lin; Dunsch, Lothar

2010-02-23

Y(3)C(80) obtained in the synthesis of nitride clusterfullerenes Y(3)N@C(2n) (2n = 80-88) by the reactive atmosphere method is found to be a genuine trimetallofullerene, Y(3)@C(80), with low ionization potential and divalent state of yttrium atoms. DFT studies of the electronic structure of Y(3)@C(80) show that this molecule mimics Y(3)N@C(80) with the pseudoatom (PA) instead of the nitrogen atom. Topology analysis of the electron density and electron localization function show that yttrium atoms form Y-PA bonds rather than direct Y-Y bonds. Molecular dynamics simulations show that the Y(3)PA cluster is as rigid as Y(3)N and rotates inside the fullerene cage as a single entity.

Glycofullerenes: Sweet fullerenes vanquish viruses

Science.gov (United States)

Vidal, Sébastien

2016-01-01

Fullerene-based dendritic structures coated with 120 sugars can be made in high yields in a relatively short sequence of reactions. The mannosylated compound is shown to inhibit Ebola infection in cells more efficiently than monofullerene-based glycoclusters.

Decoration of the Truncated Tetrahedron—An Archimedean Polyhedron—To Produce a New Class of Convex Equilateral Polyhedra with Tetrahedral Symmetry

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Stan Schein

2016-08-01

Full Text Available The Goldberg construction of symmetric cages involves pasting a patch cut out of a regular tiling onto the faces of a Platonic host polyhedron, resulting in a cage with the same symmetry as the host. For example, cutting equilateral triangular patches from a 6.6.6 tiling of hexagons and pasting them onto the full triangular faces of an icosahedron produces icosahedral fullerene cages. Here we show that pasting cutouts from a 6.6.6 tiling onto the full hexagonal and triangular faces of an Archimedean host polyhedron, the truncated tetrahedron, produces two series of tetrahedral (Td fullerene cages. Cages in the first series have 28n2 vertices (n ≥ 1. Cages in the second (leapfrog series have 3 × 28n2. We can transform all of the cages of the first series and the smallest cage of the second series into geometrically convex equilateral polyhedra. With tetrahedral (Td symmetry, these new polyhedra constitute a new class of “convex equilateral polyhedra with polyhedral symmetry”. We also show that none of the other Archimedean polyhedra, six with octahedral symmetry and six with icosahedral, can host full-face cutouts from regular tilings to produce cages with the host’s polyhedral symmetry.

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)

Photodiodes based on fullerene semiconductor

International Nuclear Information System (INIS)

Voz, C.; Puigdollers, J.; Cheylan, S.; Fonrodona, M.; Stella, M.; Andreu, J.; Alcubilla, R.

2007-01-01

Fullerene thin films have been deposited by thermal evaporation on glass substrates at room temperature. A comprehensive optical characterization was performed, including low-level optical absorption measured by photothermal deflection spectroscopy. The optical absorption spectrum reveals a direct bandgap of 2.3 eV and absorption bands at 2.8 and 3.6 eV, which are related to the creation of charge-transfer excitons. Various photodiodes on indium-tin-oxide coated glass substrates were also fabricated, using different metallic contacts in order to compare their respective electrical characteristics. The influence of a poly(3,4-ethylenedioxythiophene) poly(styrenesulfonate) buffer layer between the indium-tin-oxide electrode and the fullerene semiconductor is also demonstrated. These results are discussed in terms of the workfunction for each electrode. Finally, the behaviour of the external quantum efficiency is analyzed for the whole wavelength spectrum

Comparison Between Acrylic Cage and Polyetheretherketone (PEEK) Cage in Single-level Anterior Cervical Discectomy and Fusion: A Randomized Clinical Trial.

Science.gov (United States)

Farrokhi, Majid R; Nikoo, Zahra; Gholami, Mehrnaz; Hosseini, Khadijeh

2017-02-01

Prospective, single-blind randomized-controlled clinical study. To compare polyetheretherketone (PEEK) cage with a novel Acrylic cage to find out which fusion cage yielded better clinical outcomes following single-level anterior cervical discectomy and fusion (ACDF). ACDF is considered a standard neurosurgical treatment for degenerative diseases of cervical intervertebral disks. There are many options, including bone grafts, bone cement, and spacers made of titanium, carbon fiber, and synthetic materials, used to restore physiological disk height and enhance spinal fusion, but the ideal device, which would provide immediate structural support and subsequent osteointegration and stability, has not been identified yet. To overcome this, we designed a new, inexpensive Acrylic cage. A total of 64 patients were eligible to participate and were randomly allocated to undergo ACDF either with Acrylic interbody fusion cage filled with bone substitute (n=32) or PEEK cage (n=32). Nurick's grading was used for quantifying the neurological deficit. Clinical and radiologic outcome was assessed preoperatively, immediately after surgery, and subsequently at 2, 6, and 12 months of follow-up using Odom's criteria and dynamic radiographs (flexion-extension) and computed tomography scans, respectively. There was a statistically significant improvement in the clinical outcomes of the Acrylic cage group compared with the PEEK cage group (mean difference: -0.438; 95% confidence interval, -0.807 to -0.068; P=0.016). There was a statistically significant difference in disk space height increase between the 2 groups at the 6- and 12-month follow-up. The Acrylic cage achieved higher fusion rate (good fusion) than the PEEK cage (96.9% vs. 93.8%). Intervertebral angle demonstrated a significant difference among the 2 treated groups throughout the follow-up period. This study suggests that the use of Acrylic cage is associated with good clinical and radiologic outcomes and it can be therefore a

Laser controlled magnetism in hydrogenated fullerene films

International Nuclear Information System (INIS)

Makarova, Tatiana L.; Shelankov, Andrei L.; Kvyatkovskii, Oleg E.; Zakharova, Irina B.; Buga, Sergei G.; Volkov, Aleksandr P.

2011-01-01

Room temperature ferromagnetic-like behavior in fullerene photopolymerized films treated with monatomic hydrogen is reported. The hydrogen treatment controllably varies the paramagnetic spin concentration and laser induced polymerization transforms the paramagnetic phase to a ferromagnetic-like one. Excess laser irradiation destroys magnetic ordering, presumably due to structural changes, which was continuously monitored by Raman spectroscopy. We suggest an interpretation of the data based on first-principles density-functional spin-unrestricted calculations which show that the excess spin from mono-atomic hydrogen is delocalized within the host fullerene and the laser-induced polymerization promotes spin exchange interaction and spin alignment in the polymerized phase.

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)

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

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.

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.

Assembly of silver Trigons into a buckyball-like Ag180 nanocage

Science.gov (United States)

Wang, Zhi; Su, Hai-Feng; Tan, Yuan-Zhi; Schein, Stan; Lin, Shui-Chao; Liu, Wei; Wang, Shu-Ao; Wang, Wen-Guang; Tung, Chen-Ho; Zheng, Lan-Sun

2017-01-01

Buckminsterfullerene (C60) represents a perfect combination of geometry and molecular structural chemistry. It has inspired many creative ideas for building fullerene-like nanopolyhedra. These include other fullerenes, virus capsids, polyhedra based on DNA, and synthetic polynuclear metal clusters and cages. Indeed, the regular organization of large numbers of metal atoms into one highly complex structure remains one of the foremost challenges in supramolecular chemistry. Here we describe the design, synthesis, and characterization of a Ag180 nanocage with 180 Ag atoms as 4-valent vertices (V), 360 edges (E), and 182 faces (F)––sixty 3-gons, ninety 4-gons, twelve 5-gons, and twenty 6-gons––in agreement with Euler’s rule V − E + F = 2. If each 3-gon (or silver Trigon) were replaced with a carbon atom linked by edges along the 4-gons, the result would be like C60, topologically a truncated icosahedron, an Archimedean solid with icosahedral (Ih) point-group symmetry. If C60 can be described mathematically as a curling up of a 6.6.6 Platonic tiling, the Ag180 cage can be described as a curling up of a 3.4.6.4 Archimedean tiling. High-resolution electrospray ionization mass spectrometry reveals that {Ag3}n subunits coexist with the Ag180 species in the assembly system before the final crystallization of Ag180, suggesting that the silver Trigon is the smallest building block in assembly of the final cage. Thus, we assign the underlying growth mechanism of Ag180 to the Silver-Trigon Assembly Road (STAR), an assembly path that might be further employed to fabricate larger, elegant silver cages. PMID:29087328

Production of metal fullerene surface layer from various media in the process of steel carbonization

Directory of Open Access Journals (Sweden)

KUZEEV Iskander Rustemovich

2018-04-01

Full Text Available Studies devoted to production of metal fullerene layer in steels when introducing carbon from organic and inorganic media were performed. Barium carbonate was used as an inorganic medium and petroleum pitch was used as an organic medium. In order to generate the required amount of fullerenes in the process of steel samples carbonization, optimal temperature mode was found. The higher temperature, absorption and cohesive effects become less important and polymeric carbon structures destruction processes become more important. On the bottom the temperature is limited by petroleum pitch softening temperature and its transition to low-viscous state in order to enhance molecular mobility and improve the possibility of their diffusion to metal surface. Identification of fullerenes in the surface modified layer was carried out following the methods of IR-Fourier spectrometry and high-performance liquid chromatography. It was found out that nanocarbon structures, formed during carbonization in barium carbonate and petroleum pitch mediums, possess different morphology. In the process of metal carbonization from carbonates medium, the main role in fullerenes synthesis is belonged to catalytic effect of surface with generation of endohedral derivatives in the surface layer; but in the process of carbonization from pitch medium fullerenes are formed during crystallization of the latter and crystallization centers are of fullerene type. Based on theoretical data and dataof spectral and chromatographic analysis, optimal conditions of metal fullerene layer formation in barium carbonate and petroleum pitch mediums were determined. Low cohesion of layer, modified in barium carbonate medium, with metal basis was discovered. That was caused by limited carbon diffusion in the volume of α-Fe. According to the detected mechanism of fullerenes formation on steel surface in gaseous medium, fullerenes are formed on catalytic centers – ferrum atoms, forming thin metal

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.

A novel test cage with an air ventilation system as an alternative to conventional cages for the efficacy testing of mosquito repellents.

Science.gov (United States)

Obermayr, U; Rose, A; Geier, M

2010-11-01

We have developed a novel test cage and improved method for the evaluation of mosquito repellents. The method is compatible with the United States Environmental Protection Agency, 2000 draft OPPTS 810.3700 Product Performance Test Guidelines for Testing of Insect Repellents. The Biogents cages (BG-cages) require fewer test mosquitoes than conventional cages and are more comfortable for the human volunteers. The novel cage allows a section of treated forearm from a volunteer to be exposed to mosquito probing through a window. This design minimizes residual contamination of cage surfaces with repellent. In addition, an air ventilation system supplies conditioned air to the cages after each single test, to flush out and prevent any accumulation of test substances. During biting activity tests, the untreated skin surface does not receive bites because of a screen placed 150 mm above the skin. Compared with the OPPTS 810.3700 method, the BG-cage is smaller (27 liters, compared with 56 liters) and contains 30 rather than hundreds of blood-hungry female mosquitoes. We compared the performance of a proprietary repellent formulation containing 20% KBR3023 with four volunteers on Aedes aegypti (L.) (Diptera: Culicidae) in BG- and conventional cages. Repellent protection time was shorter in tests conducted with conventional cages. The average 95% protection time was 4.5 +/- 0.4 h in conventional cages and 7.5 +/- 0.6 h in the novel BG-cages. The protection times measured in BG-cages were more similar to the protection times determined with these repellents in field tests.

Preparation of fluorescent mesoporous hollow silica-fullerene nanoparticles via selective etching for combined chemotherapy and photodynamic therapy

Science.gov (United States)

Yang, Yannan; Yu, Meihua; Song, Hao; Wang, Yue; Yu, Chengzhong

2015-07-01

Well-dispersed mesoporous hollow silica-fullerene nanoparticles with particle sizes of ~50 nm have been successfully prepared by incorporating fullerene molecules into the silica framework followed by a selective etching method. The fabricated fluorescent silica-fullerene composite with high porosity demonstrates excellent performance in combined chemo/photodynamic therapy.Well-dispersed mesoporous hollow silica-fullerene nanoparticles with particle sizes of ~50 nm have been successfully prepared by incorporating fullerene molecules into the silica framework followed by a selective etching method. The fabricated fluorescent silica-fullerene composite with high porosity demonstrates excellent performance in combined chemo/photodynamic therapy. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr02769a

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...

Properties of Natural Rubber-Based Composites Containing Fullerene

Directory of Open Access Journals (Sweden)

Omar A. Al-Hartomy

2012-01-01

Full Text Available In this study the influence of fullerenes in concentrations from 0.5 to 1.5 phr on both the vulcanization characteristics of the compounds and physicomechanical, dynamic, and dielectric properties and thermal aging resistance of nanocomposites on the basis of natural rubber has been investigated. The effect of the filler dispersion in the elastomeric matrix has been also investigated. Neat fullerene and the composites comprising it have been studied and characterized by scanning electron microscopy (SEM and transmission electron microscopy (TEM.

Lateral translation of covalently bound fullerenes

International Nuclear Information System (INIS)

Humphry, M J; Beton, P H; Keeling, D L; Fawcett, R H J; Moriarty, P; Butcher, M J; Birkett, P R; Walton, D R M; Taylor, R; Kroto, H W

2006-01-01

Lateral manipulation of fullerenes on clean silicon surfaces may be induced by either an attractive or repulsive interaction between adsorbed molecules and the tip of a scanning probe microscope, and can result in a complex response arising from molecular rolling. The model for rolling is supported by new results which show that manipulation is suppressed for adsorbed functionalized fullerenes due to the presence of phenyl sidegroups. The influence of varying the dwell time of the tip during manipulation is also reported. By reducing this time to a value which is less than the response time of the feedback control loop it is possible to induce manipulation in a quasi-constant height mode which is accompanied by large increases/decreases in current

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.

Tuning the Properties of Polymer Bulk Heterojunction Solar Cells by Adjusting Fullerene Size to Control Intercalation

KAUST Repository

Cates, Nichole C.

2009-12-09

We demonstrate that intercalation of fullerene derivatives between the side chains of conjugated polymers can be controlled by adjusting the fullerene size and compare the properties of intercalated and nonintercalated poly(2,5-bis(3-hexadecylthiophen-2-yl)thieno[3,2-b]thiophene (pBTTT):fullerene blends. The intercalated blends, which exhibit optimal solar-cell performance at 1:4 polymer:fullerene by weight, have better photoluminescence quenching and lower absorption than the nonintercalated blends, which optimize at 1:1. Understanding how intercalation affects performance will enable more effective design of polymer:fullerene solar cells. © 2009 American Chemical Society.

Tuning the Properties of Polymer Bulk Heterojunction Solar Cells by Adjusting Fullerene Size to Control Intercalation

KAUST Repository

Cates, Nichole C.; Gysel, Roman; Beiley, Zach; Miller, Chad E.; Toney, Michael F.; Heeney, Martin; McCulloch, Iain; McGehee, Michael D.

2009-01-01

We demonstrate that intercalation of fullerene derivatives between the side chains of conjugated polymers can be controlled by adjusting the fullerene size and compare the properties of intercalated and nonintercalated poly(2,5-bis(3-hexadecylthiophen-2-yl)thieno[3,2-b]thiophene (pBTTT):fullerene blends. The intercalated blends, which exhibit optimal solar-cell performance at 1:4 polymer:fullerene by weight, have better photoluminescence quenching and lower absorption than the nonintercalated blends, which optimize at 1:1. Understanding how intercalation affects performance will enable more effective design of polymer:fullerene solar cells. © 2009 American Chemical Society.

Non-fullerene acceptors for organic solar cells

Science.gov (United States)

Yan, Cenqi; Barlow, Stephen; Wang, Zhaohui; Yan, He; Jen, Alex K.-Y.; Marder, Seth R.; Zhan, Xiaowei

2018-03-01

Non-fullerene acceptors (NFAs) are currently a major focus of research in the development of bulk-heterojunction organic solar cells (OSCs). In contrast to the widely used fullerene acceptors (FAs), the optical properties and electronic energy levels of NFAs can be readily tuned. NFA-based OSCs can also achieve greater thermal stability and photochemical stability, as well as longer device lifetimes, than their FA-based counterparts. Historically, the performance of NFA OSCs has lagged behind that of fullerene devices. However, recent developments have led to a rapid increase in power conversion efficiencies for NFA OSCs, with values now exceeding 13%, demonstrating the viability of using NFAs to replace FAs in next-generation high-performance OSCs. This Review discusses the important work that has led to this remarkable progress, focusing on the two most promising NFA classes to date: rylene diimide-based materials and materials based on fused aromatic cores with strong electron-accepting end groups. The key structure-property relationships, donor-acceptor matching criteria and aspects of device physics are discussed. Finally, we consider the remaining challenges and promising future directions for the NFA OSCs field.

Packing and Disorder in Substituted Fullerenes

KAUST Repository

Tummala, Naga Rajesh; Elroby, Shaaban Ali Kamel; Aziz, Saadullah G.; Risko, Chad; Coropceanu, Veaceslav; Bredas, Jean-Luc

2016-01-01

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

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)

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.

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...

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.

Sagittal Plane Correction Using the Lateral Transpsoas Approach: A Biomechanical Study on the Effect of Cage Angle and Surgical Technique on Segmental Lordosis.

Science.gov (United States)

Melikian, Rojeh; Yoon, Sangwook Tim; Kim, Jin Young; Park, Kun Young; Yoon, Caroline; Hutton, William

2016-09-01

Cadaveric biomechanical study. To determine the degree of segmental correction that can be achieved through lateral transpsoas approach by varying cage angle and adding anterior longitudinal ligament (ALL) release and posterior element resection. Lordotic cage insertion through the lateral transpsoas approach is being used increasingly for restoration of sagittal alignment. However, the degree of correction achieved by varying cage angle and ALL release and posterior element resection is not well defined. Thirteen lumbar motion segments between L1 and L5 were dissected into single motion segments. Segmental angles and disk heights were measured under both 50 N and 500 N compressive loads under the following conditions: intact specimen, discectomy (collapsed disk simulation), insertion of parallel cage, 10° cage, 30° cage with ALL release, 30° cage with ALL release and spinous process (SP) resection, 30° cage with ALL release, SP resection, facetectomy, and compression with pedicle screws. Segmental lordosis was not increased by either parallel or 10° cages as compared with intact disks, and contributed small amounts of lordosis when compared with the collapsed disk condition. Placement of 30° cages with ALL release increased segmental lordosis by 10.5°. Adding SP resection increased lordosis to 12.4°. Facetectomy and compression with pedicle screws further increased lordosis to approximately 26°. No interventions resulted in a decrease in either anterior or posterior disk height. Insertion of a parallel or 10° cage has little effect on lordosis. A 30° cage insertion with ALL release resulted in a modest increase in lordosis (10.5°). The addition of SP resection and facetectomy was needed to obtain a larger amount of correction (26°). None of the cages, including the 30° lordotic cage, caused a decrease in posterior disk height suggesting hyperlordotic cages do not cause foraminal stenosis. N/A.

Faraday Cage Protects Against Lightning

Science.gov (United States)

Jafferis, W.; Hasbrouck, R. T.; Johnson, J. P.

1992-01-01

Faraday cage protects electronic and electronically actuated equipment from lightning. Follows standard lightning-protection principles. Whether lightning strikes cage or cables running to equipment, current canceled or minimized in equipment and discharged into ground. Applicable to protection of scientific instruments, computers, radio transmitters and receivers, and power-switching equipment.

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.)

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.

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

Automated home cage observations as a tool to measure the effects of wheel running on cage floor locomotion.

Science.gov (United States)

de Visser, Leonie; van den Bos, Ruud; Spruijt, Berry M

2005-05-28

This paper introduces automated observations in a modular home cage system as a tool to measure the effects of wheel running on the time distribution and daily organization of cage floor locomotor activity in female C57BL/6 mice. Mice (n = 16) were placed in the home cage system for 6 consecutive days. Fifty percent of the subjects had free access to a running wheel that was integrated in the home cage. Overall activity levels in terms of duration of movement were increased by wheel running, while time spent inside a sheltering box was decreased. Wheel running affected the hourly pattern of movement during the animals' active period of the day. Mice without a running wheel, in contrast to mice with a running wheel, showed a clear differentiation between novelty-induced and baseline levels of locomotion as reflected by a decrease after the first day of introduction to the home cage. The results are discussed in the light of the use of running wheels as a tool to measure general activity and as an object for environmental enrichment. Furthermore, the possibilities of using automated home cage observations for e.g. behavioural phenotyping are discussed.

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.

The co-application effects of fullerene and ascorbic acid on UV-B irradiated mouse skin

International Nuclear Information System (INIS)

Ito, Shinobu; Itoga, Kazuyoshi; Yamato, Masayuki; Akamatsu, Hirohiko; Okano, Teruo

2010-01-01

The role of fullerene as a pro-oxidant or anti-oxidant in Ultraviolet B ray (UV-B)-induced disorders in mouse skin was investigated. Fullerene gave no photo-toxic effect to UV-B-irradiated mouse skin. Since erythema was concentrated at the pore circumference in a UV-B irradiation experiment in mouse skin, the sebaceous gland pairs was strongly implicated as a site for the generation of reactive oxygen species (ROS). In a histological evaluation of the skin stained with CH 3 MDFDA (ROS index) and YO-Pro-1 (apoptosis index), the fluorescence intensity of a sebaceous gland significantly increased with UV-B irradiation. With the application of fullerene to UV-irradiated mouse skin, no toxicity was recognized in comparison with the control, and erythema, the ROS index, and the apoptosis index decrease with the application of fullerene. Ascorbyl radical (AA·) increased with the application of ascorbate (AA) to UV-B-irradiated mouse skin, and AA· decreased with the application of fullerene. The co-application of AA and fullerene, which suppressed AA· in vitro, significantly suppressed erythema, and also suppressed both the ROS index and apoptosis index in mouse skin after UV-B irradiation. In both mouse skin at 48 h after UV-B irradiation and in an attempt to reproduce this phenomenon artificially in vitro, a similar high AA· peak (AA·/H· > 4) was observed in electron spin resonance (ESR) charts. The binding of fullerene with AA impairs the Fenton reaction between AA and Fe-protein based on the observation of ascorbate-specific UV absorption and a linear equation for the calibration curve. Therefore, fullerene may impair the intercalation of AA to a heme pocket by binding with AA. These results suggest that the co-application of AA and fullerene is effective against oxidative skin damage caused by UV-B irradiation, and the development of an AA· inhibitor such as fullerene should be useful for reducing organ damage associated with Fe-protein oxidation.

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

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

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.

Building a better Faraday cage

Science.gov (United States)

MartinAlfven; Wright, David; skocpol; Rounce, Graham; Richfield, Jon; W, Nick; wheelsonfire

2015-11-01

In reply to the physicsworld.com news article “Are Faraday cages less effective than previously thought?” (15 September, http://ow.ly/SfklO), about a study that indicated, based on mathematical modelling, that conducting wire-mesh cages may not be as good at excluding electromagnetic radiation as is commonly assumed.

Current Analysis and Modeling of Fullerene Single-Electron Transistor at Room Temperature

Science.gov (United States)

Khadem Hosseini, Vahideh; Ahmadi, Mohammad Taghi; Afrang, Saeid; Ismail, Razali

2017-07-01

Single-electron transistors (SETs) are interesting electronic devices that have become key elements in modern nanoelectronic systems. SETs operate quickly because they use individual electrons, with the number transferred playing a key role in their switching behavior. However, rapid transmission of electrons can cause their accumulation at the island, affecting the I- V characteristic. Selection of fullerene as a nanoscale zero-dimensional material with high stability, and controllable size in the fabrication process, can overcome this charge accumulation issue and improve the reliability of SETs. Herein, the current in a fullerene SET is modeled and compared with experimental data for a silicon SET. Furthermore, a weaker Coulomb staircase and improved reliability are reported. Moreover, the applied gate voltage and fullerene diameter are found to be directly associated with the I- V curve, enabling the desired current to be achieved by controlling the fullerene diameter.

Non-Gaussian nature of glassy dynamics by cage to cage motion

International Nuclear Information System (INIS)

Vorselaars, Bart; Lyulin, Alexey V.; Michels, M. A. J.; Karatasos, K.

2007-01-01

A model based on a single Brownian particle moving in a periodic effective field is used to understand the non-Gaussian dynamics in glassy systems of cage escape and subsequent recaging, often thought to be caused by a heterogeneous glass structure. The results are compared to molecular-dynamics simulations of systems with varying complexity: quasi-two-dimensional colloidlike particles, atactic polystyrene, and a dendritic glass. The model nicely describes generic features of all three topologically different systems, in particular around the maximum of the non-Gaussian parameter. This maximum is a measure for the average distance between cages

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.

Pyrrolidinium fullerene induces apoptosis by activation of procaspase-9 via suppression of Akt in primary effusion lymphoma

Energy Technology Data Exchange (ETDEWEB)

Watanabe, Tadashi [Department of Cell Biology, Kyoto Pharmaceutical University, Misasagi-Shichonocho 1, Yamashinaku, Kyoto 607-8412 (Japan); Nakamura, Shigeo [Department of Chemistry, Nippon Medical School, 1-7-1 Kyonan-cho, Musashino, Tokyo 180-0023 (Japan); Ono, Toshiya; Ui, Sadaharu [Department of Biotechnology, Interdisciplinary Graduate School of Medicine and Engineering, University of Yamanashi, Kofu 400-8511 (Japan); Yagi, Syota; Kagawa, Hiroki [Department of Cell Biology, Kyoto Pharmaceutical University, Misasagi-Shichonocho 1, Yamashinaku, Kyoto 607-8412 (Japan); Watanabe, Hisami [Center of Molecular Biosciences, Tropical Biosphere Research Center, University of the Ryukyus, 1 Senbaru, Nishihara-cho, Okinawa 903-0213 (Japan); Ohe, Tomoyuki; Mashino, Tadahiko [Department of Pharmaceutical Sciences, Faculty of Pharmacy, Keio University, 1-5-30 Shibakoen, Minato-ku, Tokyo 105-8512 (Japan); Fujimuro, Masahiro, E-mail: fuji2@mb.kyoto-phu.ac.jp [Department of Cell Biology, Kyoto Pharmaceutical University, Misasagi-Shichonocho 1, Yamashinaku, Kyoto 607-8412 (Japan)

2014-08-15

Highlights: • Seven fullerenes were evaluated in terms of their cytotoxic effects on B-lymphomas. • Pyrrolidinium fullerene induced apoptosis of KSHV-infected B-lymphoma PEL cells. • The activation of Akt is essential for PEL cell survival. • Pyrrolidinium fullerene activated caspase-9 by inactivating Akt in PEL cells. • Pyrrolidinium fullerene have potential as novel drugs for the treatment of PEL. - Abstract: Primary effusion lymphoma (PEL) is a subtype of non-Hodgkin’s B-cell lymphoma and is an aggressive neoplasm caused by Kaposi’s sarcoma-associated herpesvirus (KSHV) in immunosuppressed patients. In general, PEL cells are derived from post-germinal center B-cells and are infected with KSHV. To evaluate potential novel anti-tumor compounds against KSHV-associated PEL, seven water-soluble fullerene derivatives were evaluated as potential drug candidates for the treatment of PEL. Herein, we discovered a pyrrolidinium fullerene derivative, 1,1,1′,1′-tetramethyl [60]fullerenodipyrrolidinium diiodide, which induced apoptosis of PEL cells via a novel mechanism, the caspase-9 activation by suppressing the caspase-9 phosphorylation, causing caspase-9 inactivation. Pyrrolidinium fullerene treatment reduced significantly the viability of PEL cells compared with KSHV-uninfected lymphoma cells, and induced the apoptosis of PEL cells by activating caspase-9 via procaspase-9 cleavage. Pyrrolidinium fullerene additionally reduced the Ser473 phosphorylation of Akt and Ser196 of procaspase-9. Ser473-phosphorylated Akt (i.e., activated Akt) phosphorylates Ser196 in procaspase-9, causing inactivation of procaspase-9. We also demonstrated that Akt inhibitors suppressed the proliferation of PEL cells compared with KSHV-uninfected cells. Our data therefore suggest that Akt activation is essential for cell survival in PEL and a pyrrolidinium fullerene derivative induced apoptosis by activating caspase-9 via suppression of Akt in PEL cells. In addition, we evaluated

Pyrrolidinium fullerene induces apoptosis by activation of procaspase-9 via suppression of Akt in primary effusion lymphoma

International Nuclear Information System (INIS)

Watanabe, Tadashi; Nakamura, Shigeo; Ono, Toshiya; Ui, Sadaharu; Yagi, Syota; Kagawa, Hiroki; Watanabe, Hisami; Ohe, Tomoyuki; Mashino, Tadahiko; Fujimuro, Masahiro

2014-01-01

Highlights: • Seven fullerenes were evaluated in terms of their cytotoxic effects on B-lymphomas. • Pyrrolidinium fullerene induced apoptosis of KSHV-infected B-lymphoma PEL cells. • The activation of Akt is essential for PEL cell survival. • Pyrrolidinium fullerene activated caspase-9 by inactivating Akt in PEL cells. • Pyrrolidinium fullerene have potential as novel drugs for the treatment of PEL. - Abstract: Primary effusion lymphoma (PEL) is a subtype of non-Hodgkin’s B-cell lymphoma and is an aggressive neoplasm caused by Kaposi’s sarcoma-associated herpesvirus (KSHV) in immunosuppressed patients. In general, PEL cells are derived from post-germinal center B-cells and are infected with KSHV. To evaluate potential novel anti-tumor compounds against KSHV-associated PEL, seven water-soluble fullerene derivatives were evaluated as potential drug candidates for the treatment of PEL. Herein, we discovered a pyrrolidinium fullerene derivative, 1,1,1′,1′-tetramethyl [60]fullerenodipyrrolidinium diiodide, which induced apoptosis of PEL cells via a novel mechanism, the caspase-9 activation by suppressing the caspase-9 phosphorylation, causing caspase-9 inactivation. Pyrrolidinium fullerene treatment reduced significantly the viability of PEL cells compared with KSHV-uninfected lymphoma cells, and induced the apoptosis of PEL cells by activating caspase-9 via procaspase-9 cleavage. Pyrrolidinium fullerene additionally reduced the Ser473 phosphorylation of Akt and Ser196 of procaspase-9. Ser473-phosphorylated Akt (i.e., activated Akt) phosphorylates Ser196 in procaspase-9, causing inactivation of procaspase-9. We also demonstrated that Akt inhibitors suppressed the proliferation of PEL cells compared with KSHV-uninfected cells. Our data therefore suggest that Akt activation is essential for cell survival in PEL and a pyrrolidinium fullerene derivative induced apoptosis by activating caspase-9 via suppression of Akt in PEL cells. In addition, we evaluated

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

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...

Effects of symmetrical voltage sags on squirrel-cage induction motors

Energy Technology Data Exchange (ETDEWEB)

Pedra, Joaquin; Sainz, Luis; Corcoles, Felipe [Department of Electrical Engineering, ETSEIB-UPC, Av. Diagonal, 647, 08028 Barcelona (Spain)

2007-10-15

This paper analyzes the symmetrical voltage sag consequences on the induction motor behavior when single- and double-cage models are considered, namely current and torque peaks, and speed loss. These effects depend on several variables like sag type, duration and depth. Voltage sag effects are studied by using single- and double-cage models for three motors of different rated power. The double-cage model always predicts torque and current peaks higher than those of the single-cage model. The single-cage model predicts that voltage sags can produce motor instability, whereas the double-cage model is always stable. Therefore, the double-cage model must be used for the simulation of the squirrel-cage induction motor, because the single-cage model can give erroneous results in some situations. (author)

A library of protein cage architectures as nanomaterials.

Science.gov (United States)

Flenniken, M L; Uchida, M; Liepold, L O; Kang, S; Young, M J; Douglas, T

2009-01-01

Virus capsids and other structurally related cage-like proteins such as ferritins, dps, and heat shock proteins have three distinct surfaces (inside, outside, interface) that can be exploited to generate nanomaterials with multiple functionality by design. Protein cages are biological in origin and each cage exhibits extremely homogeneous size distribution. This homogeneity can be used to attain a high degree of homogeneity of the templated material and its associated property. A series of protein cages exhibiting diversity in size, functionality, and chemical and thermal stabilities can be utilized for materials synthesis under a variety of conditions. Since synthetic approaches to materials science often use harsh temperature and pH, it is an advantage to utilize protein cages from extreme environments. In this chapter, we review recent studies on discovering novel protein cages from harsh natural environments such as the acidic thermal hot springs at Yellowstone National Park (YNP) and on utilizing protein cages as nano-scale platforms for developing nanomaterials with wide range of applications from electronics to biomedicine.

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.

Single-size thermometric measurements on a size distribution of neutral fullerenes.

Science.gov (United States)

Cauchy, C; Bakker, J M; Huismans, Y; Rouzée, A; Redlich, B; van der Meer, A F G; Bordas, C; Vrakking, M J J; Lépine, F

2013-05-10

We present measurements of the velocity distribution of electrons emitted from mass-selected neutral fullerenes, performed at the intracavity free electron laser FELICE. We make use of mass-specific vibrational resonances in the infrared domain to selectively heat up one out of a distribution of several fullerene species. Efficient energy redistribution leads to decay via thermionic emission. Time-resolved electron kinetic energy distributions measured give information on the decay rate of the selected fullerene. This method is generally applicable to all neutral species that exhibit thermionic emission and provides a unique tool to study the stability of mass-selected neutral clusters and molecules that are only available as part of a size distribution.

Photoactivatable Caged Prodrugs of VEGFR-2 Kinase Inhibitors

OpenAIRE

Boris Pinchuk; Rebecca Horbert; Alexander Döbber; Lydia Kuhl; Christian Peifer

2016-01-01

In this study, we report on the design, synthesis, photokinetic properties and in vitro evaluation of photoactivatable caged prodrugs for the receptor tyrosine kinase VEGFR-2. Highly potent VEGFR-2 inhibitors 1 and 3 were caged by introduction of a photoremovable protecting group (PPG) to yield the caged prodrugs 4 and 5. As expected, enzymatic and cellular proliferation assays showed dramatically diminished efficacy of caged prodrugs in vitro. Upon ultraviolet (UV) irradiation of the prodrug...

Homogenized boundary conditions and resonance effects in Faraday cages

OpenAIRE

Hewett, DP; Hewitt, IJ

2016-01-01

We present a mathematical study of two-dimensional electrostatic and electromagnetic shielding by a cage of conducting wires (the so-called `Faraday cage e ect'). Taking the limit as the number of wires in the cage tends to in nity we use the asymptotic method of multiple scales to derive continuum models for the shielding, involving homogenized boundary conditions on an e ective cage boundary. We show how the resulting models depend on key cage parameters such as the...

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 fullerene (С60+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.

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.

Thiamakrocykly pro komplexaci fullerenů

Czech Academy of Sciences Publication Activity Database

Holý, Petr; Buchta, Michal; Rybáček, Jiří; Závada, Jiří

2009-01-01

Roč. 5, č. 9 (2009), s. 186-187 ISSN 1336-7242. [Zjazd chemikov /61./. 07.09.2009-11.09.2009, Tatranské Matliare] R&D Projects: GA AV ČR IAA400550704 Institutional research plan: CEZ:AV0Z40550506 Keywords : makrocycles * alkylation * fullerene s Subject RIV: CC - Organic Chemistry

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

Characterizing the Polymer:Fullerene Intermolecular Interactions

KAUST Repository

Sweetnam, Sean; Vandewal, Koen; Cho, Eunkyung; Risko, Chad; Coropceanu, Veaceslav; Salleo, Alberto; Bredas, Jean-Luc; McGehee, Michael D.

2016-01-01

the polymer and fullerene, there is not a consensus on the nature of these interactions. In this work, we use a combination of Raman spectroscopy, charge transfer state absorption, and density functional theory calculations to show that the intermolecular

Computed tomography measurement of rib cage morphometry in emphysema.

Directory of Open Access Journals (Sweden)

Nicola Sverzellati

Full Text Available BACKGROUND: Factors determining the shape of the human rib cage are not completely understood. We aimed to quantify the contribution of anthropometric and COPD-related changes to rib cage variability in adult cigarette smokers. METHODS: Rib cage diameters and areas (calculated from the inner surface of the rib cage in 816 smokers with or without COPD, were evaluated at three anatomical levels using computed tomography (CT. CTs were analyzed with software, which allows quantification of total emphysema (emphysema%. The relationship between rib cage measurements and anthropometric factors, lung function indices, and %emphysema were tested using linear regression models. RESULTS: A model that included gender, age, BMI, emphysema%, forced expiratory volume in one second (FEV1%, and forced vital capacity (FVC% fit best with the rib cage measurements (R(2 = 64% for the rib cage area variation at the lower anatomical level. Gender had the biggest impact on rib cage diameter and area (105.3 cm(2; 95% CI: 111.7 to 98.8 for male lower area. Emphysema% was responsible for an increase in size of upper and middle CT areas (up to 5.4 cm(2; 95% CI: 3.0 to 7.8 for an emphysema increase of 5%. Lower rib cage areas decreased as FVC% decreased (5.1 cm(2; 95% CI: 2.5 to 7.6 for 10 percentage points of FVC variation. CONCLUSIONS: This study demonstrates that simple CT measurements can predict rib cage morphometric variability and also highlight relationships between rib cage morphometry and emphysema.

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.

Cage effect in recoil studies

International Nuclear Information System (INIS)

Berei, K.

1983-09-01

The role of cage effect is one of the most discussed questions of hot atom chemistry in condensed organic systems. So far no direct evidence is available for assessing the exact contribution of thermal recombinations occurring in the liquid cage to the stabilization processes of recoil atoms. However, some conclusions can be drawn from experimental observations concerning the influence on product yield of hot atom recoil spectra, the effects of density, phase and long range order of the medium as well as from comparisons with systems providing cage walls of different chemical reactivities towards the recoil atom. Recent developments in this field are reviewed based primarily on the investigations of recoil halogen reactions in aliphatic and aromatic hydrocarbons and their haloderivatives. (author)

Imaging of fullerene-like structures in CNx thin films by electron microscopy; sample preparation artefacts due to ion-beam milling

International Nuclear Information System (INIS)

Czigany, Zs.; Neidhardt, J.; Brunell, I.F.; Hultman, L.

2003-01-01

The microstructure of CN x thin films, deposited by reactive magnetron sputtering, was investigated by transmission electron microscopy (TEM) at 200 kV in plan-view and cross-sectional samples. Imaging artefacts arise in high-resolution TEM due to overlap of nm-sized fullerene-like features for specimen thickness above 5 nm. The thinnest and apparently artefact-free areas were obtained at the fracture edges of plan-view specimens floated-off from NaCl substrates. Cross-sectional samples were prepared by ion-beam milling at low energy to minimize sample preparation artefacts. The depth of the ion-bombardment-induced surface amorphization was determined by TEM cross sections of ion-milled fullerene-like CN x surfaces. The thickness of the damaged surface layer at 5 deg. grazing incidence was 13 and 10 nm at 3 and 0.8 keV, respectively, which is approximately three times larger than that observed on Si prepared under the same conditions. The shallowest damage depth, observed for 0.25 keV, was less than 1 nm. Chemical changes due to N loss and graphitization were also observed by X-ray photoelectron spectroscopy. As a consequence of chemical effects, sputtering rates of CN x films were similar to that of Si, which enables relatively fast ion-milling procedure compared to carbon compounds. No electron beam damage of fullerene-like CN x was observed at 200 kV

Effect of Peierls transition in armchair carbon nanotube on dynamical behaviour of encapsulated fullerene

Directory of Open Access Journals (Sweden)

Hieu Nguyen

2011-01-01

Full Text Available Abstract The changes of dynamical behaviour of a single fullerene molecule inside an armchair carbon nanotube caused by the structural Peierls transition in the nanotube are considered. The structures of the smallest C20 and Fe@C20 fullerenes are computed using the spin-polarized density functional theory. Significant changes of the barriers for motion along the nanotube axis and rotation of these fullerenes inside the (8,8 nanotube are found at the Peierls transition. It is shown that the coefficients of translational and rotational diffusions of these fullerenes inside the nanotube change by several orders of magnitude. The possibility of inverse orientational melting, i.e. with a decrease of temperature, for the systems under consideration is predicted.

Electron transport in doped fullerene molecular junctions

Science.gov (United States)

Kaur, Milanpreet; Sawhney, Ravinder Singh; Engles, Derick

The effect of doping on the electron transport of molecular junctions is analyzed in this paper. The doped fullerene molecules are stringed to two semi-infinite gold electrodes and analyzed at equilibrium and nonequilibrium conditions of these device configurations. The contemplation is done using nonequilibrium Green’s function (NEGF)-density functional theory (DFT) to evaluate its density of states (DOS), transmission coefficient, molecular orbitals, electron density, charge transfer, current, and conductance. We conclude from the elucidated results that Au-C16Li4-Au and Au-C16Ne4-Au devices behave as an ordinary p-n junction diode and a Zener diode, respectively. Moreover, these doped fullerene molecules do not lose their metallic nature when sandwiched between the pair of gold electrodes.

Design and modeling of Faraday cages for substrate noise isolation

Science.gov (United States)

Wu, Joyce H.; del Alamo, Jesús A.

2013-07-01

A Faraday cage structure using through-substrate vias is an effective strategy to suppress substrate crosstalk, particularly at high frequencies. Faraday cages can reduce substrate noise by 32 dB at 10 GHz, and 26 dB at 50 GHz. We have developed lumped-element, equivalent circuit models of the Faraday cages and test structures to better understand the performance of the Faraday cages. These models compare well to measured results and show that the vias of the Faraday cage act as an RLC shunt to ground that draws substrate current. Designing a Faraday cage to achieve optimum isolation requires low via impedance and mitigation of via sidewall capacitance. The Faraday cage inductance is correlated to the number of vias and via spacing of the cage and can be optimized for the frequency of operation.

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...

Exciton and Hole-Transfer Dynamics in Polymer: Fullerene Blends

Directory of Open Access Journals (Sweden)

van Loosdrecht P. H. M.

2013-03-01

Full Text Available Ultrafast hole transfer dynamics from fullerene derivative to polymer in bulk heterojunction blends are studied with visible-pump - IR-probe spectroscopy. The hole transfer process is found to occur in 50/300 fs next to the interface, while a longer 15-ps time is attributed to exciton diffusion towards interface in PC71BM domains. High polaron generation efficiency in P3HT blends indicates excellent intercalation between the polymer and the fullerene even at highest PC71BM concentration thereby yielding a valuable information on the blend morphology.

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.

Density functional calculations on the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C20F20 (M = Sc–Ni)

International Nuclear Information System (INIS)

Chun-Mei, Tang; Wei-Hua, Zhu; Kai-Ming, Deng

2010-01-01

This paper uses the generalised gradient approximation based on density functional theory to analyse the geometric structure and properties of the 3d transition metal atom doped endohedral fullerene M@C 20 F 20 (M = Sc–Ni). The geometric optimization shows that the cage centre is the most stable position for M, forming the structure named as M@C 20 F 20 -4. The inclusion energy, zero-point energy, and energy gap calculations tell us that N@C 20 F 20 -4 should be thermodynamically and kinetically stablest. M@C 20 F 20 -4 (M = Sc–Co) possesses high magnetic moments varied from 1 to 6 μ B , while Ni@C 20 F 20 -4 is nonmagnetic. The Ni–C bond in Ni@C 20 F 20 -4 contains both the covalent and ionic characters

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.

COATING ALTERNATIVES GUIDE (CAGE) USER'S GUIDE

Science.gov (United States)

The guide provides instructions for using the Coating Alternatives GuidE (CAGE) software program, version 1.0. It assumes that the user is familiar with the fundamentals of operating an IBM-compatible personal computer (PC) under the Microsoft disk operating system (MS-DOS). CAGE...

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

Machine Phase Fullerene Nanotechnology: 1996

Science.gov (United States)

Globus, Al; Chancellor, Marisa K. (Technical Monitor)

1997-01-01

NASA has used exotic materials for spacecraft and experimental aircraft to good effect for many decades. In spite of many advances, transportation to space still costs about $10,000 per pound. Drexler has proposed a hypothetical nanotechnology based on diamond and investigated the properties of such molecular systems. These studies and others suggest enormous potential for aerospace systems. Unfortunately, methods to realize diamonoid nanotechnology are at best highly speculative. Recent computational efforts at NASA Ames Research Center and computation and experiment elsewhere suggest that a nanotechnology of machine phase functionalized fullerenes may be synthetically relatively accessible and of great aerospace interest. Machine phase materials are (hypothetical) materials consisting entirely or in large part of microscopic machines. In a sense, most living matter fits this definition. To begin investigation of fullerene nanotechnology, we used molecular dynamics to study the properties of carbon nanotube based gears and gear/shaft configurations. Experiments on C60 and quantum calculations suggest that benzyne may react with carbon nanotubes to form gear teeth. Han has computationally demonstrated that molecular gears fashioned from (14,0) single-walled carbon nanotubes and benzyne teeth should operate well at 50-100 gigahertz. Results suggest that rotation can be converted to rotating or linear motion, and linear motion may be converted into rotation. Preliminary results suggest that these mechanical systems can be cooled by a helium atmosphere. Furthermore, Deepak has successfully simulated using helical electric fields generated by a laser to power fullerene gears once a positive and negative charge have been added to form a dipole. Even with mechanical motion, cooling, and power; creating a viable nanotechnology requires support structures, computer control, a system architecture, a variety of components, and some approach to manufacture. Additional

Spectroscopy on Polymer-Fullerene Photovoltaic Cells

NARCIS (Netherlands)

Dyakonov, V.; Riedel, I.; Godovsky, D.; Parisi, J.; Ceuster, J. De; Goovaerts, E.; Hummelen, J.C.

2000-01-01

We investigate the electrical transport properties of ITO/conjugated polymer-fullerene/Al photovoltaic cells and the role of defect states with current-voltage studies, admittance spectroscopy, and electron spin resonance technique. In the temperature range 293-40K, the characteristic step in the

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.

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.

On the continuous spectrum electromagnetic radiation in electron-fullerene collision

International Nuclear Information System (INIS)

Amusia, M.Y.

1995-01-01

It is demonstrated that the electromagnetic radiation spectrum in electron-fullerene collisions is dominated by a huge maximum of multielectron nature, similar to that already predicted and observed in photoabsorption. Due to coherence, the intensity of this radiation is much stronger than the sum of the intensities of isolated atoms. Experimental detection of such radiation would be of great importance for understanding the mechanism of its formation and for investigating fullerene structures. A paper describing these results was published

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.

Isolation and characterization of higher metallofullerenes Ca@C92 ...

Indian Academy of Sciences (India)

Administrator

allofullerenes containing alkaline earth metal ions could be isolated although their relative yields are extremely low. Ca@C92 and Ca@C94 are also ... est cage size for lanthanide and alkaline earth higher metallofullerenes isolated and ... suming stage is to remove abundant hollow small cage fullerenes and enrich higher ...

The effect of pesticide residue on caged mosquito bioassays.

Science.gov (United States)

Barber, J A S; Greer, Mike; Coughlin, Jamie

2006-09-01

Wind tunnel experiments showed that secondary pickup of insecticide residue by mosquitoes in cage bioassays had a significant effect on mortality. Cage bioassays using adult Ochlerotatus taeniorhynchus (Wiedemann) investigated the effect of exposure time to a contaminated surface. Cages were dosed in a wind tunnel using the LC50 for naled (0.124 mg a.i./ml) and an LC25 (0.0772 mg a.i./ml) for naled. Half of the bioassay mosquitoes were moved directly into clean cages with the other half remaining in the sprayed, hence contaminated, cage. Treatment mortality was assessed at 8, 15, 30, 60, 120, 240, and 1,440 min postapplication. Cage contamination had a significant effect on mosquito mortality for both the LC25 and LC50 between 15 and 30 min postapplication.

Polymer-fullerene bulk heterojunction solar cells

NARCIS (Netherlands)

Janssen, RAJ; Hummelen, JC; Saricifti, NS

Nanostructured phase-separated blends, or bulk heterojunctions, of conjugated Polymers and fullerene derivatives form a very attractive approach to large-area, solid-state organic solar cells.The key feature of these cells is that they combine easy, processing from solution on a variety of

Fullerenes and nanostructured plastic solar cells

NARCIS (Netherlands)

Knol, Joop; Hummelen, Jan C.; Kuzmany, H; Fink, J; Mehring, M; Roth, S

1998-01-01

We report on the present on the present status of the plastic solar cell and on the design of fullerene derivatives and pi-conjugated donor molecules that can function as acceptor-donor pairs and (supra-) molecular building blocks in organized, nanostructured interpenetrating networks, forming a

Electronic stopping in ion-fullerene collisions

NARCIS (Netherlands)

Schlathölter, T.A.; Hadjar, O.; Hoekstra, R.A.; Morgenstern, R.W.H.

The electronic friction experienced by a multiply charged ion interacting with the valence electrons of a single fullerene is an important aspect of the collision dynamics. It manifests itself in a considerable loss of projectile kinetic energy transferred to the target, resulting in excitation. The

Reconfigurable antennas radiations using plasma Faraday cage

OpenAIRE

Barro , Oumar Alassane; Himdi , Mohamed; Lafond , Olivier

2015-01-01

International audience; This letter presents a new reconfigurable plasma antenna associated with a Faraday cage. The Faraday cage is realized using a fluorescent lamp. A patch antenna with a broadside radiation pattern or a monopole antenna with an end-fire radiation pattern , operating at 2.45 GHz, is placed inside Faraday cage. The performance of the reconfigurable system is observed in terms of input reflection coefficient, gain and radiation pattern via simulation and measurement. It is s...

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.

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

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.

Excess electron is trapped in a large single molecular cage C60F60.

Science.gov (United States)

Wang, Yin-Feng; Li, Zhi-Ru; Wu, Di; Sun, Chia-Chung; Gu, Feng-Long

2010-01-15

A new kind of solvated electron systems, sphere-shaped e(-)@C60F60 (I(h)) and capsule-shaped e(-)@C60F60 (D6h), in contrast to the endohedral complex M@C60, is represented at the B3LYP/6-31G(d) + dBF (diffusive basis functions) density functional theory. It is proven, by examining the singly occupied molecular orbital (SOMO) and the spin density map of e(-)@C60F60, that the excess electron is indeed encapsulated inside the C60F60 cage. The shape of the electron cloud in SOMO matches with the shape of C60F60 cage. These cage-like single molecular solvated electrons have considerably large vertical electron detachment energies VDE of 4.95 (I(h)) and 4.67 eV (D6h) at B3LYP/6-31+G(3df) + dBF level compared to the VDE of 3.2 eV for an electron in bulk water (Coe et al., Int Rev Phys Chem 2001, 20, 33) and that of 3.66 eV for e(-)@C20F20 (Irikura, J Phys Chem A 2008, 112, 983), which shows their higher stability. The VDE of the sphere-shaped e(-)@C60F60 (I(h)) is greater than that of the capsule-shaped e(-)@C60F60 (D6h), indicating that the excess electron prefers to reside in the cage with the higher symmetry to form the more stable solvated electron. It is also noticed that the cage size [7.994 (I(h)), 5.714 and 9.978 A (D6h) in diameter] is much larger than that (2.826 A) of (H2O)20- dodecahedral cluster (Khan, Chem Phys Lett 2005, 401, 85). Copyright 2009 Wiley Periodicals, Inc.

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.

A striking performance improvement of fullerene n-channel field-effect transistors via synergistic interfacial modifications

International Nuclear Information System (INIS)

Du, Lili; Luo, Xiao; Wen, Zhanwei; Zhang, Jianping; Sun, Lei; Lv, Wenli; Li, Yao; Zhao, Feiyu; Zhong, Junkang; Ren, Qiang; Huang, Fobao; Xia, Hongquan; Peng, Yingquan

2015-01-01

For fullerene based n-channel transistors, remarkably improved device characteristics were achieved via charge injection and transport interfacial synergistic modifications using low-cost aluminium source/drain electrodes. Compared with the reference device without any modifications (device A), the as-fabricated transistor (device H) showed a dramatic improvement of saturation mobility from 0.0026 to 0.3078 cm 2 V −1 s −1 with a maximum on–off current ratio of 10 6 and a minimum subthreshold slope of 1.52 V decade −1 . AFM and XRD analysis manifested that the deposited C 60 films on PVA/OTS successive-modified SiO 2 substrate were highly dense polycrystalline and uniform with larger crystalline grain and less grain boundary. A gap state assisted electron injection mechanism was proposed to explicate the enhanced electrical conductivity considering BCP modification for charge injection interface, which has been well corroborated by a diode-based injection experiment and a theoretical calculation of contact resistances. We further demonstrated the application of the concept modification method to enable comparative time-stable operation of fullerene n-channel transistors. Given many key merits, we believed that this general method using multi-interface modifications could be extended to fabricate other n-channel OFETs with superior electrical performance and stability. (paper)

Cage culture of sea bass in Malaysia

OpenAIRE

1994-01-01

The article discusses the cage culture practice of sea bass (Lates calcarifer) in Malaysia. Problems on feed and seed supply and overcrowding are also discussed. Despite these problems, seabass cage culture still continuously booms.

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.

A Sensitive Gold Nanoplasmonic SERS Quantitative Analysis Method for Sulfate in Serum Using Fullerene as Catalyst

Directory of Open Access Journals (Sweden)

Chongning Li

2018-04-01

Full Text Available Fullerene exhibited strong catalysis of the redox reaction between HAuCl4 and trisodium citrate to form gold nanoplasmon with a strong surface-enhanced Raman scattering (SERS effect at 1615 cm−1 in the presence of Vitoria blue B molecule probes. When fullerene increased, the SERS peak enhanced linearly due to formation of more AuNPs as substrate. Upon addition of Ba2+, Ba2+ ions adsorb on the fullerene surface to inhibit the catalysis of fullerene that caused the SERS peak decreasing. Analyte SO42− combined with Ba2+ to form stable BaSO4 precipitate to release free fullerene that the catalysis recovered, and the SERS intensity increased linearly. Thus, a new SERS quantitative analysis method was established for the detection of sulfate in serum samples, with a linear range of 0.03–3.4 μM.

Diazo compounds in the chemistry of fullerenes

International Nuclear Information System (INIS)

Tuktarov, Airat R; Dzhemilev, Usein M

2010-01-01

Experimental and theoretical data on the reactions of different diazo compounds (diazomethane, its derivatives, cyclic diazo compounds and diazocarbonyl compounds) with fullerenes are summarized. The structures and stereochemistry of cycloadducts formed in these reactions are considered.

Diazo compounds in the chemistry of fullerenes

Science.gov (United States)

Tuktarov, Airat R.; Dzhemilev, Usein M.

2010-09-01

Experimental and theoretical data on the reactions of different diazo compounds (diazomethane, its derivatives, cyclic diazo compounds and diazocarbonyl compounds) with fullerenes are summarized. The structures and stereochemistry of cycloadducts formed in these reactions are considered.

Diazo compounds in the chemistry of fullerenes

Energy Technology Data Exchange (ETDEWEB)

Tuktarov, Airat R; Dzhemilev, Usein M [Institute of Petrochemistry and Catalysis, Russian Academy of Sciences, Ufa (Russian Federation)

2010-09-14

Experimental and theoretical data on the reactions of different diazo compounds (diazomethane, its derivatives, cyclic diazo compounds and diazocarbonyl compounds) with fullerenes are summarized. The structures and stereochemistry of cycloadducts formed in these reactions are considered.

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)

Recombination in polymer:Fullerene solar cells with open-circuit voltages approaching and exceeding 1.0 V

KAUST Repository

Hoke, Eric T.

2012-09-14

Polymer:fullerene solar cells are demonstrated with power conversion efficiencies over 7% with blends of PBDTTPD and PC 61 BM. These devices achieve open-circuit voltages ( V oc ) of 0.945 V and internal quantum efficiencies of 88%, making them an ideal candidate for the large bandgap junction in tandem solar cells. V oc \\'s above 1.0 V are obtained when the polymer is blended with multiadduct fullerenes; however, the photocurrent and fill factor are greatly reduced. In PBDTTPD blends with multiadduct fullerene ICBA, fullerene emission is observed in the photoluminescence and electroluminescence spectra, indicating that excitons are recombining on ICBA. Voltage-dependent, steady state and time-resolved photoluminescence measurements indicate that energy transfer occurs from PBDTTPD to ICBA and that back hole transfer from ICBA to PBDTTPD is inefficient. By analyzing the absorption and emission spectra from fullerene and charge transfer excitons, we estimate a driving free energy of -0.14 ± 0.06 eV is required for efficient hole transfer. These results suggest that the driving force for hole transfer may be too small for efficient current generation in polymer:fullerene solar cells with V oc values above 1.0 V and that non-fullerene acceptor materials with large optical gaps ( > 1.7 eV) may be required to achieve both near unity internal quantum efficiencies and values of V oc exceeding 1.0 V. © 2013 WILEY-VCH Verlag GmbH and Co.

Recombination in polymer:Fullerene solar cells with open-circuit voltages approaching and exceeding 1.0 V

KAUST Repository

Hoke, Eric T.; Vandewal, Koen; Bartelt, Jonathan A.; Mateker, William R.; Douglas, Jessica D.; Noriega, Rodrigo; Graham, Kenneth; Frechet, Jean; Salleo, Alberto; McGehee, Michael D.

2012-01-01

Polymer:fullerene solar cells are demonstrated with power conversion efficiencies over 7% with blends of PBDTTPD and PC 61 BM. These devices achieve open-circuit voltages ( V oc ) of 0.945 V and internal quantum efficiencies of 88%, making them an ideal candidate for the large bandgap junction in tandem solar cells. V oc 's above 1.0 V are obtained when the polymer is blended with multiadduct fullerenes; however, the photocurrent and fill factor are greatly reduced. In PBDTTPD blends with multiadduct fullerene ICBA, fullerene emission is observed in the photoluminescence and electroluminescence spectra, indicating that excitons are recombining on ICBA. Voltage-dependent, steady state and time-resolved photoluminescence measurements indicate that energy transfer occurs from PBDTTPD to ICBA and that back hole transfer from ICBA to PBDTTPD is inefficient. By analyzing the absorption and emission spectra from fullerene and charge transfer excitons, we estimate a driving free energy of -0.14 ± 0.06 eV is required for efficient hole transfer. These results suggest that the driving force for hole transfer may be too small for efficient current generation in polymer:fullerene solar cells with V oc values above 1.0 V and that non-fullerene acceptor materials with large optical gaps ( > 1.7 eV) may be required to achieve both near unity internal quantum efficiencies and values of V oc exceeding 1.0 V. © 2013 WILEY-VCH Verlag GmbH and Co.

Structures, stabilities, aromaticity, and electronic properties of C66 fullerene isomers, anions (C662-, C664-, C666-), and metallofullerenes (Sc2-C66)

International Nuclear Information System (INIS)

Cui Yanhong; Tian, Wei Quan; Feng Jikang; Chen Deli

2010-01-01

Among all the 4478 classical isomers of C 66 , C 66 (C s :0060) with the lowest number of pentagon-pentagon fusions was predicted to be the most stable isomer, followed by isomers C 66 (C 2v :0011) and C 66 (C 2 :0083). The infrared spectra and aromaticity of the most stable isomers were predicted. The relative stabilities of C 66 isomers change with charges or doping of metals. The structures and relative stabilities of the most stable metallofullerenes were delineated and compared with experiment. Sc 2 -C 66 (C 2 :0083) was predicted to be the most stable metallofullerene, although Sc 2 -C 66 (C 2v :0011) was observed. Charge-transfer from Sc 2 to the fused pentagons and the bonding between these two moieties significantly decrease the strain energies caused by the pair of fused pentagons thereby stabilizing the fullerene cage.

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.}

Fullerene monolayer formation by spray coating

Czech Academy of Sciences Publication Activity Database

Červenka, Jiří; Flipse, C.F.J.

2010-01-01

Roč. 21, č. 6 (2010), 065302/1-065302/7 ISSN 0957-4484 Institutional research plan: CEZ:AV0Z10100521 Keywords : monolayer * spray coating * fullerene * atomic force microscopy * scanning tunnelling microscopy * electronic structure * graphite * gold Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.644, year: 2010

Photoactivatable Caged Prodrugs of VEGFR-2 Kinase Inhibitors

Directory of Open Access Journals (Sweden)

Boris Pinchuk

2016-04-01

Full Text Available In this study, we report on the design, synthesis, photokinetic properties and in vitro evaluation of photoactivatable caged prodrugs for the receptor tyrosine kinase VEGFR-2. Highly potent VEGFR-2 inhibitors 1 and 3 were caged by introduction of a photoremovable protecting group (PPG to yield the caged prodrugs 4 and 5. As expected, enzymatic and cellular proliferation assays showed dramatically diminished efficacy of caged prodrugs in vitro. Upon ultraviolet (UV irradiation of the prodrugs original inhibitory activity was completely restored and even distinctly reinforced, as was the case for the prodrug 4. The presented results are a further evidence for caging technique being an interesting approach in the protein kinase field. It could enable spatial and temporal control for the inhibition of VEGFR-2. The described photoactivatable prodrugs might be highly useful as biological probes for studying the VEGFR-2 signal transduction.

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.

High-throughput Transcriptome analysis, CAGE and beyond

KAUST Repository

Kodzius, Rimantas

2008-11-25

1. Current research - PhD work on discovery of new allergens - Postdoctoral work on Transcriptional Start Sites a) Tag based technologies allow higher throughput b) CAGE technology to define promoters c) CAGE data analysis to understand Transcription - Wo

High-throughput Transcriptome analysis, CAGE and beyond

KAUST Repository

Kodzius, Rimantas

2008-01-01

1. Current research - PhD work on discovery of new allergens - Postdoctoral work on Transcriptional Start Sites a) Tag based technologies allow higher throughput b) CAGE technology to define promoters c) CAGE data analysis to understand Transcription - Wo

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.

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.

Diversification of Protein Cage Structure Using Circularly Permuted Subunits.

Science.gov (United States)

Azuma, Yusuke; Herger, Michael; Hilvert, Donald

2018-01-17

Self-assembling protein cages are useful as nanoscale molecular containers for diverse applications in biotechnology and medicine. To expand the utility of such systems, there is considerable interest in customizing the structures of natural cage-forming proteins and designing new ones. Here we report that a circularly permuted variant of lumazine synthase, a cage-forming enzyme from Aquifex aeolicus (AaLS) affords versatile building blocks for the construction of nanocompartments that can be easily produced, tailored, and diversified. The topologically altered protein, cpAaLS, self-assembles into spherical and tubular cage structures with morphologies that can be controlled by the length of the linker connecting the native termini. Moreover, cpAaLS proteins integrate into wild-type and other engineered AaLS assemblies by coproduction in Escherichia coli to form patchwork cages. This coassembly strategy enables encapsulation of guest proteins in the lumen, modification of the exterior through genetic fusion, and tuning of the size and electrostatics of the compartments. This addition to the family of AaLS cages broadens the scope of this system for further applications and highlights the utility of circular permutation as a potentially general strategy for tailoring the properties of cage-forming proteins.

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.

Homogenized boundary conditions and resonance effects in Faraday cages

Science.gov (United States)

Hewitt, I. J.

2016-01-01

We present a mathematical study of two-dimensional electrostatic and electromagnetic shielding by a cage of conducting wires (the so-called ‘Faraday cage effect’). Taking the limit as the number of wires in the cage tends to infinity, we use the asymptotic method of multiple scales to derive continuum models for the shielding, involving homogenized boundary conditions on an effective cage boundary. We show how the resulting models depend on key cage parameters such as the size and shape of the wires, and, in the electromagnetic case, on the frequency and polarization of the incident field. In the electromagnetic case, there are resonance effects, whereby at frequencies close to the natural frequencies of the equivalent solid shell, the presence of the cage actually amplifies the incident field, rather than shielding it. By appropriately modifying the continuum model, we calculate the modified resonant frequencies, and their associated peak amplitudes. We discuss applications to radiation containment in microwave ovens and acoustic scattering by perforated shells. PMID:27279775

Homogenized boundary conditions and resonance effects in Faraday cages

Science.gov (United States)

Hewett, D. P.; Hewitt, I. J.

2016-05-01

We present a mathematical study of two-dimensional electrostatic and electromagnetic shielding by a cage of conducting wires (the so-called `Faraday cage effect'). Taking the limit as the number of wires in the cage tends to infinity, we use the asymptotic method of multiple scales to derive continuum models for the shielding, involving homogenized boundary conditions on an effective cage boundary. We show how the resulting models depend on key cage parameters such as the size and shape of the wires, and, in the electromagnetic case, on the frequency and polarization of the incident field. In the electromagnetic case, there are resonance effects, whereby at frequencies close to the natural frequencies of the equivalent solid shell, the presence of the cage actually amplifies the incident field, rather than shielding it. By appropriately modifying the continuum model, we calculate the modified resonant frequencies, and their associated peak amplitudes. We discuss applications to radiation containment in microwave ovens and acoustic scattering by perforated shells.

Plasma-chemical synthesis of carbon nanotubes and fullerenes to create frost-resistant composite building materials

International Nuclear Information System (INIS)

Semenov, A P; Smirnyagina, N N; Tsyrenov, B O; Dasheev, D E; Khaltarov, Z M

2017-01-01

This paper considers a method of synthesis fullerenes and carbon nanotubes at atmospheric pressure. Carbon evaporates into the plasma arc. The paper discusses the method of synthesis of helium at a pressure of 10 5 Pa. We show the dependence yield of fullerenes and carbon nanotubes from the buffer gas pressure. It has been found that the fullerene yield increased with increasing pressure. The obtained fullerenes and nanotubes find their application in the modification of construction materials. The use of carbon nanomodifiers in the modification of the construction is promising since their introduction significantly improves the physico-mechanical properties using a small quantity of additives. With the introduction of the carbon nanomodifier decrease the porosity of cement stone, which leads to high strength and frost-resistant indicators of the modified cement. (paper)

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...

Theory of normal and superconducting properties of fullerene-based solids

International Nuclear Information System (INIS)

Cohen, M.L.

1992-10-01

Recent experiments on the normal-state and superconducting properties of fullerene-based solids are used to constrain the proposal theories of the electronic nature of these materials. In general, models of superconductivity based on electron pairing induced by phonons are consistent with electronic band theory. The latter experiments also yield estimates of the parameters characterizing these type H superconductors. It is argued that, at this point, a ''standard model'' of phonons interacting with itinerant electrons may be a good first approximation for explaining the properties of the metallic fullerenes

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.

Fullerene-based low-density superhard materials with tunable bandgaps

Science.gov (United States)

Cao, Ai-Hua; Zhao, Wen-Juan; Gan, Li-Hua

2018-06-01

Four carbon allotropes built from tetrahedral symmetrical fullerenes C28 and C40 are predicted to be superhard materials with mass density around that of water, and all of them are porous semiconductors. Both the bandgaps and hardness decrease with increasing ratio of sp2 hybridized carbon atoms. The mechanical and thermodynamic stabilities of C28- and C40-based allotropes at zero pressure are confirmed by a variety of state-of-the-art theoretical calculations. The evolution trend of bandgap found here suggests that one can obtain low-density hard materials with tunable bandgaps by substituting the carbon atom in diamond with different Td-symmetrical non-IPR fullerene Cn.

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

KAUST Repository

Tummala, Naga Rajesh; Aziz, Saadullah; Coropceanu, Veaceslav; Bredas, Jean-Luc

2017-01-01

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

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.

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

Zero-profile anchored cage reduces risk of postoperative dysphagia compared with cage with plate fixation after anterior cervical discectomy and fusion.

Science.gov (United States)

Xiao, ShanWen; Liang, ZhuDe; Wei, Wu; Ning, JinPei

2017-04-01

To compare the rate of postoperative dysphagia between zero-profile anchored cage fixation (ZPC group) and cage with plate fixation (CP group) after anterior cervical discectomy and fusion (ACDF). A meta-analysis of cohort studies between zero-profile anchored cage and conventional cage with plate fixation after ACDF for the treatment of cervical diseases from 2008 to May 2016. An extensive search of studies was performed in PubMed, Medline, Embase, Cochrane library and Google Scholar. Dysphagia rate was extracted. Data analysis was conducted with RevMan 5.2. Sixteen trials involving 1066 patients were included in this meta-analysis. The results suggested that the ZPC group were associated with lower incidences of dysphagia than the CP group at postoperative immediately, 2 weeks, 2, 3, 6 and 12 months. In subgroup analysis, although significant differences were only found in the mild dysphagia at 3 and 6 months postoperatively and in the moderate dysphagia at 2 weeks after surgery; the ZPC group had a lower rate of postoperative dysphagia than the CCP group in short, medium and long term follow-up periods. Zero-profile anchored cage had a lower risk of postoperative dysphagia than cage with plate.

Features of interaction of fullerenes with microwave radiation

International Nuclear Information System (INIS)

Venger, E.F.; Konakova, R.V.; Kolyadina, E.Yu.; Matveeva, L.A.; Nelyuba, P.L.; Shinkarenko, V.V.

2015-01-01

Hetero systems with C 6 0 fullerenes were obtained by thermal sublimation method of microcrystalline C 6 0 powder from effusion tantalum cell in vacuum at a pressure of 10 -4 Pa onto non-heated silicon substrates. Composition, structural perfection and electronic properties, internal mechanical stresses in the films and the substrate at the interface, the influence on them of electromagnetic radiation (frequency of 2.45 GHz, power of 1.5 W/cm 2 ) were studied. Investigations were carried out by atomic force microscopy, Raman spectroscopy, electro reflectance modulation spectroscopy and hetero systems profilography to determine the sign and magnitude of mechanical stresses. There was the possibility of obtaining heterostructures with fullerenes without mechanical stress and the decomposition of the C 6 0 molecules in the film. Improvement of electronic properties of the films and the substrate was determined by the shift and value of transition energy Eg. This decreases the phenomenological broadening parameter Γ, increases the energy relaxation time of charge carriers τ and their mobility μ. For the first time determined the change of the fullerenes band gap depending on availability of internal mechanical stresses in the film: - 2.8×10 -10 eV/Pa and - 4.2×10 -10 eV/Pa for E0 and E0' transitions, respectively. (authors)

Synthesis and Characterization of Polyfunctional Polyhedral Silsesquioxane Cages

Science.gov (United States)

Sulaiman, Santy

Recent studies on octameric polyhedral silsesquioxanes, (RSiO1.5 )8, indicate that the silsesquioxane cage is not just a passive component but appears to be involved in electron delocalization with conjugated organic tethers in the excited state. This dissertation presents the synthesis and characterization of (RSiO1.5)8 molecules with unique photophysical properties that provide support for the existence of conjugation that involves the (RSiO1.5)8 cage. The dissertation first discusses the elaboration of octavinylsilsesquioxane via cross-metathesis to form styrenyl-functionalized octasilsesquioxane molecules. Subsequent Heck coupling reactions of p-bromostyrenyl derivative provides vinylstilbene-functionalized octasilsesquioxane. The amino derivative, NH2VinylStilbeneOS, show highly red-shifted emission spectrum (100 nm from the simple organic analog p-vinylstilbene) and high two-photon absorption (TPA) cross-section value (100 GM/moiety), indicating charge-transfer processes involving the silsesquioxane cage as the electron acceptor. The unique photophysical properties of polyfunctional luminescent cubic silsesquioxanes synthesized from ortho-8-, (2,5)-16-, and 24-brominated octaphenylsilsesquioxane (OPS) via Heck coupling show how the steric interactions of the organic tethers at the silsesquioxane cage corner affect conjugation with the silsesquioxane cage. Furthermore, the high TPA cross-section (10 GM/moiety) and photoluminescence quantum yield (20%) of OPS functionalized with 24 acetoxystyrenyl groups suggest that the existence excited states in these molecules with similar energies and decay rates: normal radiative pi- pi* transition and charge transfer involving the silsesquioxane cage. The fluoride ion-catalyzed rearrangement reactions of cage and polymeric silsesquioxanes provide a convenient route to a mixture of deca- and dodecameric silsesquioxane molecules in high yields, giving us the opportunity to investigate the effect of silsesquioxane cage

Li interactions with the B40 fullerene and its application in Li-ion batteries: DFT studies

Science.gov (United States)

Moradi, Morteza; Bagheri, Zargham; Bodaghi, Ali

2017-05-01

The interaction of Li and Li+ with a B40 all-boron fullerene was theoretically investigated at the B3LYP, and Minnesota 2006 levels of theory. It was found that, unexpectedly, the interaction Li+ cation with the electron deficient B40 fullerene is stronger than the Li atom. It indicates that the B40 fullerene does not act as a conventional Lewis acid because of its highly correlated structure. Frontier molecular orbitals, partial density of states, and natural bond orbital analyses were used to discuss this unusual behavior. Our calculations indicate that this behavior makes the B40 fullerene more appropriate for application in the Li-ion batteries as anode material. The calculated cell voltage is about 530 mV. Also, it was found that Hartree Fock (HF) exchange percentage of density functionals has a reverse effect on the adsorption energies of Li and Li+. This energy is increased and decreased, respectively, for Li+ and Li adsorptions by increasing %HF exchange. Finally, a potential energy surface for Li and Li+ penetration into B40 fullerene was predicted.

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

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.

Optoelectronic Properties of Van Der Waals Hybrid Structures: Fullerenes on Graphene Nanoribbons.

Science.gov (United States)

Correa, Julián David; Orellana, Pedro Alejandro; Pacheco, Mónica

2017-03-20

The search for new optical materials capable of absorbing light in the frequency range from visible to near infrared is of great importance for applications in optoelectronic devices. In this paper, we report a theoretical study of the electronic and optical properties of hybrid structures composed of fullerenes adsorbed on graphene and on graphene nanoribbons. The calculations are performed in the framework of the density functional theory including the van der Waals dispersive interactions. We found that the adsorption of the C 60 fullerenes on a graphene layer does not modify its low energy states, but it has strong consequences for its optical spectrum, introducing new absorption peaks in the visible energy region. The optical absorption of fullerenes and graphene nanoribbon composites shows a strong dependence on photon polarization and geometrical characteristics of the hybrid systems, covering a broad range of energies. We show that an external electric field across the nanoribbon edges can be used to tune different optical transitions coming from nanoribbon-fullerene hybridized states, which yields a very rich electro-absorption spectrum for longitudinally polarized photons. We have carried out a qualitative analysis on the potential of these hybrids as possible donor-acceptor systems in photovoltaic cells.

Optoelectronic Properties of Van Der Waals Hybrid Structures: Fullerenes on Graphene Nanoribbons

Directory of Open Access Journals (Sweden)

Julián David Correa

2017-03-01

Full Text Available The search for new optical materials capable of absorbing light in the frequency range from visible to near infrared is of great importance for applications in optoelectronic devices. In this paper, we report a theoretical study of the electronic and optical properties of hybrid structures composed of fullerenes adsorbed on graphene and on graphene nanoribbons. The calculations are performed in the framework of the density functional theory including the van der Waals dispersive interactions. We found that the adsorption of the C 60 fullerenes on a graphene layer does not modify its low energy states, but it has strong consequences for its optical spectrum, introducing new absorption peaks in the visible energy region. The optical absorption of fullerenes and graphene nanoribbon composites shows a strong dependence on photon polarization and geometrical characteristics of the hybrid systems, covering a broad range of energies. We show that an external electric field across the nanoribbon edges can be used to tune different optical transitions coming from nanoribbon–fullerene hybridized states, which yields a very rich electro-absorption spectrum for longitudinally polarized photons. We have carried out a qualitative analysis on the potential of these hybrids as possible donor-acceptor systems in photovoltaic cells.

Functionalized Fullerene Targeting Human Voltage-Gated Sodium Channel, hNav1.7.

Science.gov (United States)

Hilder, Tamsyn A; Robinson, Anna; Chung, Shin-Ho

2017-08-16

Mutations of hNa v 1.7 that cause its activities to be enhanced contribute to severe neuropathic pain. Only a small number of hNa v 1.7 specific inhibitors have been identified, most of which interact with the voltage-sensing domain of the voltage-activated sodium ion channel. In our previous computational study, we demonstrated that a [Lys 6 ]-C 84 fullerene binds tightly (affinity of 46 nM) to Na v Ab, the voltage-gated sodium channel from the bacterium Arcobacter butzleri. Here, we extend this work and, using molecular dynamics simulations, demonstrate that the same [Lys 6 ]-C 84 fullerene binds strongly (2.7 nM) to the pore of a modeled human sodium ion channel hNa v 1.7. In contrast, the fullerene binds only weakly to a mutated model of hNa v 1.7 (I1399D) (14.5 mM) and a model of the skeletal muscle hNa v 1.4 (3.7 mM). Comparison of one representative sequence from each of the nine human sodium channel isoforms shows that only hNa v 1.7 possesses residues that are critical for binding the fullerene derivative and blocking the channel pore.

Fullerene-based Anchoring Groups for Molecular Electronics

DEFF Research Database (Denmark)

Martin, Christian A.; Ding, Dapeng; Sørensen, Jakob Kryger

2008-01-01

We present results on a new fullerene-based anchoring group for molecular electronics. Using lithographic mechanically controllable break junctions in vacuum we have determined the conductance and stability of single-molecule junctions of 1,4-bis(fullero[c]pyrrolidin-1-yl)benzene. The compound can...

The Role of Electron Affinity in Determining Whether Fullerenes Catalyze or Inhibit Photooxidation of Polymers for Solar Cells

KAUST Repository

Hoke, Eric T.

2012-05-21

Understanding the stability and degradation mechanisms of organic solar materials is critically important to achieving long device lifetimes. Here, an investigation of the photodegradation of polymer:fullerene blend fi lms exposed to ambient conditions for a variety of polymer and fullerene derivative combinations is presented. Despite the wide range in polymer stabilities to photodegradation, the rate of irreversible polymer photobleaching in blend fi lms is found to consistently and dramatically increase with decreasing electron affi nity of the fullerene derivative. Furthermore, blends containing fullerenes with the smallest electron affi nities photobleached at a faster rate than fi lms of the pure polymer. These observations can be explained by a mechanism where both the polymer and fullerene donate photogenerated electrons to diatomic oxygen to form the superoxide radical anion which degrades the polymer. © 2012 WILEY-VCH Verlag GmbH & Co.

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

Preparation and tribology properties of water-soluble fullerene derivative nanoball

Directory of Open Access Journals (Sweden)

Guichang Jiang

2017-02-01

Full Text Available Water-soluble fullerene derivatives were synthesized via radical polymerization. They are completely soluble in water, yielding a clear brown solution. The products were characterized by FTIR, UV–Vis, 1H-NMR, 13CNMR, GPC, TGA, and SEM. Four-ball tests show that the addition of a certain concentration of the fullerene derivatives to base stock (2 wt.% triethanolamine aqueous solution can effectively increase both the load-carrying capacity (PB value, and the resistance to wear. SEM observations confirm the additive results in a reduced diameter of the wear scar and decreased wear.

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.

Interface engineering for efficient fullerene-free organic solar cells

Energy Technology Data Exchange (ETDEWEB)

Shivanna, Ravichandran; Narayan, K. S., E-mail: rajaram@jncasr.ac.in, E-mail: narayan@jncasr.ac.in [Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560064 (India); Rajaram, Sridhar, E-mail: rajaram@jncasr.ac.in, E-mail: narayan@jncasr.ac.in [International Centre for Materials Science, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560064 (India)

2015-03-23

We demonstrate the role of zinc oxide (ZnO) morphology and addition of an acceptor interlayer to achieve high efficiency fullerene-free bulk heterojunction inverted organic solar cells. Nanopatterning of the ZnO buffer layer enhances the effective light absorption in the active layer, and the insertion of a twisted perylene acceptor layer planarizes and decreases the electron extraction barrier. Along with an increase in current homogeneity, the reduced work function difference and selective transport of electrons prevent the accumulation of charges and decrease the electron-hole recombination at the interface. These factors enable an overall increase of efficiency to 4.6%, which is significant for a fullerene-free solution-processed organic solar cell.

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

Cloning simulation in the cage environment.

OpenAIRE

Douthart, R J; Thomas, J J; Rosier, S D; Schmaltz, J E; West, J W

1986-01-01

The CAGE/GEM(TM) software toolkit for genetic engineering is briefly described. The system functionally uses color graphics and is menu driven. It integrates genetics and features information ("Overlays") with information based on sequence analysis ("Representations"). The system is structured around CAD (Computer Aided Design) principles. The CAGE (Computer Aided Genetic Engineering) aspects of the software are emphasized and illustrated by a simulated cloning of the hepatitis B core antigen...

Characterizing Cavities in Model Inclusion Fullerenes: A Comparative Study

Directory of Open Access Journals (Sweden)

Francisco Torrens

2001-06-01

Full Text Available Abstract: The fullerene-82 cavity is selected as a model system in order to test several methods for characterizing inclusion molecules. The methods are based on different technical foundations such as a square and triangular tessellation of the molecular surface, spherical tessellation of the molecular surface, numerical integration of the atomic volumes and surfaces, triangular tessellation of the molecular surface, and cubic lattice approach to the molecular volume. Accurate measures of the molecular volume and surface area have been performed with the pseudorandom Monte Carlo (MCVS and uniform Monte Carlo (UMCVS methods. These calculations serve as a reference for the rest of the methods. The SURMO2 method does not recognize the cavity and may not be convenient for intercalation compounds. The programs that detect the cavities never exceed 1% deviation relative to the reference value for molecular volume and 5% for surface area. The GEPOL algorithm, alone or combined with TOPO, shows results in good agreement with those of the UMCVS reference. The uniform random number generator provides the fastest convergence for UMCVS and a correct estimate of the standard deviations. The effect of the internal cavity on the solvent-accessible surfaces has been calculated. Fullerene-82 is compared with fullerene-60 and -70.

Challenges in the Structure Determination of Self-Assembled Metallacages: What Do Cage Cavities Contain, Internal Vapor Bubbles or Solvent and/or Counterions?

Science.gov (United States)

Givelet, Cecile C; Dron, Paul I; Wen, Jin; Magnera, Thomas F; Zamadar, Matibur; Čépe, Klára; Fujiwara, Hiroki; Shi, Yue; Tuchband, Michael R; Clark, Noel; Zbořil, Radek; Michl, Josef

2016-05-25

Proving the structures of charged metallacages obtained by metal ion coordination-driven solution self-assembly is challenging, and the common use of routine NMR spectroscopy and mass spectrometry is unreliable. Carefully determined diffusion coefficients from diffusion-ordered proton magnetic resonance (DOSY NMR) for six cages of widely differing sizes lead us to propose a structural reassignment of two molecular cages from a previously favored trimer to a pentamer or hexamer, and another from a trimer to a much higher oligomer, possibly an intriguing tetradecamer. In the former case, strong support for the reassignment to a larger cage is provided by an observation of a slow reversible transformation of the initially formed cage into a smaller but spectrally very similar one upon dilution. In the latter case, freeze-fracture transmission electron micrographs demonstrate that at least some of the solutions are colloidal, and high-resolution electron transmission and atomic force microscopy images are compatible with a tetradecamer but not a trimer. Comparison of solute partial molar volumes deduced from measurement of solution density with volumes anticipated from molecular models argues strongly against the presence of large voids (solvent vapor bubbles) in cages dissolved in nitromethane. The presence of bubbles was previously proposed in an attempt to account for the bilinear nature of the Eyring plot of the rate constant for pyridine ligand edge exchange reaction in one of the cages and for the unusual activation parameters in the high-temperature regime. An alternative interpretation is proposed now.

A Close Look at Charge Generation in Polymer:Fullerene Blends with Microstructure Control

KAUST Repository

Scarongella, Mariateresa

2015-03-04

© 2015 American Chemical Society. We reveal some of the key mechanisms during charge generation in polymer:fullerene blends exploiting our well-defined understanding of the microstructures obtained in pBTTT:PCBM systems via processing with fatty acid methyl ester additives. Based on ultrafast transient absorption, electro-absorption, and fluorescence up-conversion spectroscopy, we find that exciton diffusion through relatively phase-pure polymer or fullerene domains limits the rate of electron and hole transfer, while prompt charge separation occurs in regions where the polymer and fullerene are molecularly intermixed (such as the co-crystal phase where fullerenes intercalate between polymer chains in pBTTT:PCBM). We moreover confirm the importance of neat domains, which are essential to prevent geminate recombination of bound electron-hole pairs. Most interestingly, using an electro-absorption (Stark effect) signature, we directly visualize the migration of holes from intermixed to neat regions, which occurs on the subpicosecond time scale. This ultrafast transport is likely sustained by high local mobility (possibly along chains extending from the co-crystal phase to neat regions) and by an energy cascade driving the holes toward the neat domains.

A Close Look at Charge Generation in Polymer:Fullerene Blends with Microstructure Control

KAUST Repository

Scarongella, Mariateresa; De Jonghe-Risse, Jelissa; Buchaca-Domingo, Ester; Causa’ , Martina; Fei, Zhuping; Heeney, Martin; Moser, Jacques-E.; Stingelin, Natalie; Banerji, Natalie

2015-01-01

© 2015 American Chemical Society. We reveal some of the key mechanisms during charge generation in polymer:fullerene blends exploiting our well-defined understanding of the microstructures obtained in pBTTT:PCBM systems via processing with fatty acid methyl ester additives. Based on ultrafast transient absorption, electro-absorption, and fluorescence up-conversion spectroscopy, we find that exciton diffusion through relatively phase-pure polymer or fullerene domains limits the rate of electron and hole transfer, while prompt charge separation occurs in regions where the polymer and fullerene are molecularly intermixed (such as the co-crystal phase where fullerenes intercalate between polymer chains in pBTTT:PCBM). We moreover confirm the importance of neat domains, which are essential to prevent geminate recombination of bound electron-hole pairs. Most interestingly, using an electro-absorption (Stark effect) signature, we directly visualize the migration of holes from intermixed to neat regions, which occurs on the subpicosecond time scale. This ultrafast transport is likely sustained by high local mobility (possibly along chains extending from the co-crystal phase to neat regions) and by an energy cascade driving the holes toward the neat domains.

Fullerene alloy formation and the benefits for efficient printing of ternary blend organic solar cells

DEFF Research Database (Denmark)

Angmo, Dechan; Bjerring, Morten; Nielsen, Niels Chr.

2015-01-01

behaving as pseudo-binary mixtures due to alloying of the fullerene components. This finding has vast implications for the understanding of polymer–fullerene mixtures and quite certainly also their application in organic solar cells where performance hinges critically on the blend behaviour which is also...

Caged Protein Prenyltransferase Substrates: Tools for Understanding Protein Prenylation

Energy Technology Data Exchange (ETDEWEB)

DeGraw, Amanda J.; Hast, Michael A.; Xu, Juhua; Mullen, Daniel; Beese, Lorena S.; Barany, George; Distefano, Mark D. (Duke); (UMM)

2010-11-15

Originally designed to block the prenylation of oncogenic Ras, inhibitors of protein farnesyltransferase currently in preclinical and clinical trials are showing efficacy in cancers with normal Ras. Blocking protein prenylation has also shown promise in the treatment of malaria, Chagas disease and progeria syndrome. A better understanding of the mechanism, targets and in vivo consequences of protein prenylation are needed to elucidate the mode of action of current PFTase (Protein Farnesyltransferase) inhibitors and to create more potent and selective compounds. Caged enzyme substrates are useful tools for understanding enzyme mechanism and biological function. Reported here is the synthesis and characterization of caged substrates of PFTase. The caged isoprenoid diphosphates are poor substrates prior to photolysis. The caged CAAX peptide is a true catalytically caged substrate of PFTase in that it is to not a substrate, yet is able to bind to the enzyme as established by inhibition studies and X-ray crystallography. Irradiation of the caged molecules with 350 nm light readily releases their cognate substrate and their photolysis products are benign. These properties highlight the utility of those analogs towards a variety of in vitro and in vivo applications.

Jules Verne's Metaphor of the Iron Cage

NARCIS (Netherlands)

Ossewaarde, Marinus R.R.

2010-01-01

Max Weber's concept of the iron cage has become a byword in the scholarly world since the publication in 1930 of Talcott Parsons’ translation of The Protestant Ethic and the Spirit of Capitalism. What is less well-known is that Jules Verne had earlier used the iron cage metaphor in Twenty Thousand

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 C60C60 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].

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

CAGE BREEDING OF WARM WATER FRESHWATER FISH SPECIES

Directory of Open Access Journals (Sweden)

Roman Safner

2008-10-01

Full Text Available In the 1970s, Croatia became actively involved in the contemporary trend of breeding fish in floating cages. In addition to various species of marine fishes, breeding was attempted with trout, carp, catfish, cisco and salmon. Of the above freshwater fish species, specific standards were established only for the cage breeding of rainbow trout. Cage breeding of the remaining species remained at the level of occasional attempts, with more of an experimental than a commercial character. The regular attempts to master this technique for cage breeding of warm water freshwater fish species were aimed at achieving the known benefits of such breeding, such as simplicity of implementing technological measures, easier establishment of the breeding system, simpler manipulation, the possibility of denser colonies per unit volume with a high level of production, easier adaptations to market conditions and fewer initial structural investments. Despite the many advantages, the main reasons for the lack of greater implementation of the cage breeding technology for warm water species of freshwater fish include problems in obtaining the appropriate category and quantity of healthy fry, the specificity and applicability of physical and chemical properties of the recipients and human error. In evaluating the advantages and disadvantages, the final decision on the justification of cage breeding for individual warm water freshwater species must be based on both biological and economic factors. Based on the knowledge of cage breeding acquired to date, the rule for virtually all intensive breeding systems is that it is only recommended for those species with high market demand and a high market price. The technology that demands nutrition with highly concentrated feed and other production expenditures is costly, and is therefore not profitable with less expensive fish species. Furthermore, production must be market oriented, i.e. the appropriate market research measures

A Molecular-Scale Understanding of Cohesion and Fracture in P3HT:Fullerene Blends

KAUST Repository

Tummala, Naga Rajesh

2015-04-21

Quantifying cohesion and understanding fracture phenomena in thin-film electronic devices are necessary for improved materials design and processing criteria. For organic photovoltaics (OPVs), the cohesion of the photoactive layer portends its mechanical flexibility, reliability, and lifetime. Here, the molecular mechanism for the initiation of cohesive failure in bulk heterojunction (BHJ) OPV active layers derived from the semiconducting polymer poly-(3-hexylthiophene) [P3HT] and two mono-substituted fullerenes is examined experimentally and through molecular-dynamics simulations. The results detail how, under identical conditions, cohesion significantly changes due to minor variations in the fullerene adduct functionality, an important materials consideration that needs to be taken into account across fields where soluble fullerene derivatives are used.

Mitochondria mediate septin cage assembly to promote autophagy of Shigella.

Science.gov (United States)

Sirianni, Andrea; Krokowski, Sina; Lobato-Márquez, Damián; Buranyi, Stephen; Pfanzelter, Julia; Galea, Dieter; Willis, Alexandra; Culley, Siân; Henriques, Ricardo; Larrouy-Maumus, Gerald; Hollinshead, Michael; Sancho-Shimizu, Vanessa; Way, Michael; Mostowy, Serge

2016-07-01

Septins, cytoskeletal proteins with well-characterised roles in cytokinesis, form cage-like structures around cytosolic Shigella flexneri and promote their targeting to autophagosomes. However, the processes underlying septin cage assembly, and whether they influence S. flexneri proliferation, remain to be established. Using single-cell analysis, we show that the septin cages inhibit S. flexneri proliferation. To study mechanisms of septin cage assembly, we used proteomics and found mitochondrial proteins associate with septins in S. flexneri-infected cells. Strikingly, mitochondria associated with S. flexneri promote septin assembly into cages that entrap bacteria for autophagy. We demonstrate that the cytosolic GTPase dynamin-related protein 1 (Drp1) interacts with septins to enhance mitochondrial fission. To avoid autophagy, actin-polymerising Shigella fragment mitochondria to escape from septin caging. Our results demonstrate a role for mitochondria in anti-Shigella autophagy and uncover a fundamental link between septin assembly and mitochondria. © 2016 The Authors. Published under the terms of the CC BY 4.0 license.

Effects of Furnished Cage Type on Behavior and Welfare of Laying Hens

Science.gov (United States)

Li, Xiang; Chen, Donghua; Li, Jianhong; Bao, Jun

2016-01-01

This study was conducted to compare the effects of layout of furniture (a perch, nest, and sandbox) in cages on behavior and welfare of hens. Two hundred and sixteen Hyline Brown laying hens were divided into five groups (treatments) with four replicates per group: small furnished cages (SFC), medium furnished cages type I (MFC-I), medium furnished cages type II (MFC-II), and medium furnished cages type III (MFC-III) and conventional cages (CC). The experiment started at 18 week of age and finished at 52 week of age. Hens’ behaviors were filmed during the following periods: 8:00 to 10:00; 13:00 to 14:00; 16:00 to 17:00 on three separate days and two hens from each cage were measured for welfare parameters at 50 wk of age. The results showed that feeding and laying of all hens showed no effect by cage type (p>0.05), and the hens in the furnished cages had significantly lower standing and higher walking than CC hens (phens between the furnished cages (p>0.05). The hens in MFC-I, −II, and −III showed a significant higher socializing behavior than SFC and CC (phens in SFC and the highest perching found for the hens in MFC-III. Overall, the hens in CC showed poorer welfare conditions than the furnished cages, in which the feather condition score, gait score and tonic immobility duration of the hens in CC was significantly higher than SFC, MFC-I, MFC-II, and MFC-III (phens. Overall, MFC-III cage design was better than SFC, MFC-I, and MFC-II cage designs. PMID:26954171

Extreme ultraviolet patterning of tin-oxo cages

Science.gov (United States)

Haitjema, Jarich; Zhang, Yu; Vockenhuber, Michaela; Kazazis, Dimitrios; Ekinci, Yasin; Brouwer, Albert M.

2017-07-01

We report on the extreme ultraviolet (EUV) patterning performance of tin-oxo cages. These cage molecules were already known to function as a negative tone photoresist for EUV radiation, but in this work, we significantly optimized their performance. Our results show that sensitivity and resolution are only meaningful photoresist parameters if the process conditions are optimized. We focus on contrast curves of the materials using large area EUV exposures and patterning of the cages using EUV interference lithography. It is shown that baking steps, such as postexposure baking, can significantly affect both the sensitivity and contrast in the open-frame experiments as well as the patterning experiments. A layer thickness increase reduced the necessary dose to induce a solubility change but decreased the patterning quality. The patterning experiments were affected by minor changes in processing conditions such as an increased rinsing time. In addition, we show that the anions of the cage can influence the sensitivity and quality of the patterning, probably through their effect on physical properties of the materials.

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.

Organic solar cells based on anthracene-containing PPE–PPVs and non-fullerene acceptors

KAUST Repository

Alam, Shahidul

2018-04-13

Lately, non-fullerene acceptors (NFAs) have received increasing attention for use in polymer-based bulk-heterojunction (BHJ) organic solar cells (OSCs), as improved photovoltaic performance compared to classical polymer–fullerene blends could be demonstrated. In this study, polymer solar cells based on a statistically substituted anthracene-containing poly(p-phenylene ethynylene)-alt-poly(p-phenylene vinylene)s (PPE–PPVs) copolymer (AnE-PVstat) as donor in combination with a number of different electron accepting materials were investigated. Strong photoluminescence quenching of the polymer donor indicates intimate intermixing of both materials. However, the photovoltaic performances were found to be poor compared to blends that use fullerene as acceptor. Time-delayed collection field (TDCF) measurements demonstrate: charge generation is field-independent, but bimolecular recombination processes limit the fill factor and thus the efficiency of devices.

Organic solar cells based on anthracene-containing PPE–PPVs and non-fullerene acceptors

KAUST Repository

Alam, Shahidul; Meitzner, Rico; Nwadiaru, Ogechi V.; Friebe, Christian; Cann, Jonathan; Ahner, Johannes; Ulbricht, Christoph; Kan, Zhipeng; Hö ppener, Stephanie; Hager, Martin D.; Egbe, Daniel A. M.; Welch, Gregory C.; Laquai, Fré dé ric; Schubert, Ulrich S.; Hoppe, Harald

2018-01-01

Lately, non-fullerene acceptors (NFAs) have received increasing attention for use in polymer-based bulk-heterojunction (BHJ) organic solar cells (OSCs), as improved photovoltaic performance compared to classical polymer–fullerene blends could be demonstrated. In this study, polymer solar cells based on a statistically substituted anthracene-containing poly(p-phenylene ethynylene)-alt-poly(p-phenylene vinylene)s (PPE–PPVs) copolymer (AnE-PVstat) as donor in combination with a number of different electron accepting materials were investigated. Strong photoluminescence quenching of the polymer donor indicates intimate intermixing of both materials. However, the photovoltaic performances were found to be poor compared to blends that use fullerene as acceptor. Time-delayed collection field (TDCF) measurements demonstrate: charge generation is field-independent, but bimolecular recombination processes limit the fill factor and thus the efficiency of devices.

Tuning Fullerene Intercalation in a Poly (thiophene) derivative by Controlling the Polymer Degree of Self-Organisation

Science.gov (United States)

Paternò, G. M.; Skoda, M. W. A.; Dalgliesh, Robert; Cacialli, F.; Sakai, V. García

2016-10-01

Controlling the nanoscale arrangement in polymer-fullerene organic solar cells is of paramount importance to boost the performance of such promising class of photovoltaic diodes. In this work, we use a pseudo-bilayer system made of poly(2,5-bis(3-hexadecylthiophen-2-yl)thieno[3,2-b]thiophene (PBTTT) and [6,6]-phenyl-C61-butyric acid methyl ester (PCBM), to acquire a more complete understanding of the diffusion and intercalation of the fullerene-derivative within the polymer layer. By exploiting morphological and structural characterisation techniques, we observe that if we increase the film solidification time the polymer develops a higher crystalline order, and, as a result, it does not allow fullerene molecules to intercalate between the polymer side-chains. Gaining insight into the detailed fullerene intercalation mechanism is important for the development of organic photovoltaic diodes (PVDs).

Discriminating between Different Heavy Metal Ions with Fullerene-Derived Nanoparticles

Directory of Open Access Journals (Sweden)

Erica Ciotta

2018-05-01

Full Text Available A novel type of graphene-like nanoparticle, synthesized by oxidation and unfolding of C60 buckminsterfullerene fullerene, showed multiple and reproducible sensitivity to Cu2+, Pb2+, Cd2+, and As(III through different degrees of fluorescence quenching or, in the case of Cd2+, through a remarkable fluorescence enhancement. Most importantly, only for Cu2+ and Pb2+, the fluorescence intensity variations came with distinct modifications of the optical absorption spectrum. Time-resolved fluorescence study confirmed that the common origin of these diverse behaviors lies in complexation of the metal ions by fullerene-derived carbon layers, even though further studies are required for a complete explanation of the involved processes. Nonetheless, the different response of fluorescence and optical absorbance towards distinct cationic species makes it possible to discriminate between the presence of Cu2+, Pb2+, Cd2+, and As(III, through two simple optical measurements. To this end, the use of a three-dimensional calibration plot is discussed. This property makes fullerene-derived nanoparticles a promising material in view of the implementation of a selective, colorimetric/fluorescent detection system.

Contamination trapped in a cage

International Nuclear Information System (INIS)

Sender, E.

2003-01-01

Some abandoned industrial sites are so strongly contaminated that they threaten to contaminate underground waters. Pollutants are driven through the soil by raining waters. The principle of the ''hydro-Faraday'' cage is to prevent raining waters from flowing through the contaminated part of the soil. The cage is in fact a structure of buried drain tubes that envelop the contaminated zone. Physics make waters flow through the tubes rather than the soil, so the contaminated zone receives no more water and as a consequence pollutants are stopped in their way towards the phreatic bed. (A.C.)

Extended cage adjustable speed electric motors and drive packages

Science.gov (United States)

Hsu, John S.

1999-01-01

The rotor cage of a motor is extended, a second stator is coupled to this extended rotor cage, and the windings have the same number of poles. The motor torque and speed can be controlled by either injecting energy into or extracting energy out from the rotor cage. The motor produces less harmonics than existing doubly-fed motors. Consequently, a new type of low cost, high efficiency drive is produced.

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

Anterior cervical discectomy and fusion: Comparison of titanium and polyetheretherketone cages

Directory of Open Access Journals (Sweden)

Cabraja Mario

2012-09-01

Full Text Available Abstract Background Titanium (TTN cages have a higher modulus of elasticity when compared with polyetheretherketone (PEEK cages. This suggests that TTN-cages could show more frequent cage subsidence after anterior cervical discectomy and fusion (ACDF and therefore might lead to a higher loss of correction. We compared the long term results of stand-alone PEEK- and TTN-cages in a comparable patient collective that was operated under identical operative settings. Methods From 2002 to 2007 154 patients underwent single-level ACDF for degenerative disc disease (DDD. Clinical and radiological outcome were assessed in 86 eligible patients after a mean of 28.4 months. 44 patients received a TTN- and 42 patients a PEEK-cage. Results Solid arthrodesis was found in 93.2% of the TTN-group and 88.1% of the PEEK-group. Cage subsidence was observed in 20.5% of the TTN- and 14.3% of the PEEK-group. A significant segmental lordotic correction was achieved by both cage-types. Even though a loss of correction was found at the last follow-up in both groups, it did not reach the level of statistical significance. Statistical analysis of these results revealed no differences between the TTN- and PEEK-group. When assessed with the neck disability index (NDI, the visual analogue scale (VAS of neck and arm pain and Odom’s criteria the clinical data showed no significant differences between the groups. Conclusions Clinical and radiological outcomes of ACDF with TTN- or PEEK-cages do not appear to be influenced by the chosen synthetic graft. The modulus of elasticity represents only one of many physical properties of a cage. Design, shape, size, surface architecture of a cage as well as bone density, endplate preparation and applied distraction during surgery need to be considered as further important factors.

Effects of Furnished Cage Type on Behavior and Welfare of Laying Hens

Directory of Open Access Journals (Sweden)

Xiang Li

2016-06-01

Full Text Available This study was conducted to compare the effects of layout of furniture (a perch, nest, and sandbox in cages on behavior and welfare of hens. Two hundred and sixteen Hyline Brown laying hens were divided into five groups (treatments with four replicates per group: small furnished cages (SFC, medium furnished cages type I (MFC-I, medium furnished cages type II (MFC-II, and medium furnished cages type III (MFC-III and conventional cages (CC. The experiment started at 18 week of age and finished at 52 week of age. Hens’ behaviors were filmed during the following periods: 8:00 to 10:00; 13:00 to 14:00; 16:00 to 17:00 on three separate days and two hens from each cage were measured for welfare parameters at 50 wk of age. The results showed that feeding and laying of all hens showed no effect by cage type (p>0.05, and the hens in the furnished cages had significantly lower standing and higher walking than CC hens (p0.05. The hens in MFC-I, −II, and −III showed a significant higher socializing behavior than SFC and CC (p<0.05. The lowest perching was for the hens in SFC and the highest perching found for the hens in MFC-III. Overall, the hens in CC showed poorer welfare conditions than the furnished cages, in which the feather condition score, gait score and tonic immobility duration of the hens in CC was significantly higher than SFC, MFC-I, MFC-II, and MFC-III (p<0.05. In conclusion, the furnished cage design affected both behavior and welfare states of hens. Overall, MFC-III cage design was better than SFC, MFC-I, and MFC-II cage designs.

Effects of Furnished Cage Type on Behavior and Welfare of Laying Hens.

Science.gov (United States)

Li, Xiang; Chen, Donghua; Li, Jianhong; Bao, Jun

2016-06-01

This study was conducted to compare the effects of layout of furniture (a perch, nest, and sandbox) in cages on behavior and welfare of hens. Two hundred and sixteen Hyline Brown laying hens were divided into five groups (treatments) with four replicates per group: small furnished cages (SFC), medium furnished cages type I (MFC-I), medium furnished cages type II (MFC-II), and medium furnished cages type III (MFC-III) and conventional cages (CC). The experiment started at 18 week of age and finished at 52 week of age. Hens' behaviors were filmed during the following periods: 8:00 to 10:00; 13:00 to 14:00; 16:00 to 17:00 on three separate days and two hens from each cage were measured for welfare parameters at 50 wk of age. The results showed that feeding and laying of all hens showed no effect by cage type (p>0.05), and the hens in the furnished cages had significantly lower standing and higher walking than CC hens (p0.05). The hens in MFC-I, -II, and -III showed a significant higher socializing behavior than SFC and CC (p<0.05). The lowest perching was for the hens in SFC and the highest perching found for the hens in MFC-III. Overall, the hens in CC showed poorer welfare conditions than the furnished cages, in which the feather condition score, gait score and tonic immobility duration of the hens in CC was significantly higher than SFC, MFC-I, MFC-II, and MFC-III (p<0.05). In conclusion, the furnished cage design affected both behavior and welfare states of hens. Overall, MFC-III cage design was better than SFC, MFC-I, and MFC-II cage designs.

Fullerene derivatives as components for 'plastic' photovoltaic cells

NARCIS (Netherlands)

Hummelen, J.C.; Knol, J.; Kadish, KM; Ruoff, RS

1998-01-01

Derivatives of [60]fullerene, mixed with conducting polymers to yield donor-acceptor bulk-heterojunction (beta-junction) materials, are useful in 'plastic' photovoltaic devices. In order to enhance the charge carrier mobilities in the two individual interpenetrating networks, one important goal of

Thermodynamics of association of water soluble fullerene derivatives

Indian Academy of Sciences (India)

SONANKI KESHRI

2017-08-31

Aug 31, 2017 ... Entropic and enthalpic contributions to the association of solute molecules are calculated ... authors.7,46–70 The association of fullerene in aque- ous media is ..... The main mechanism accounting for the stabiliza- tion of the ...

Electric field dependent photocurrent generation in a thin-film organic photovoltaic device with a [70]fullerene-benzodifuranone dyad.

Science.gov (United States)

Ulmann, Pirmin A; Tanaka, Hideyuki; Matsuo, Yutaka; Xiao, Zuo; Soga, Iwao; Nakamura, Eiichi

2011-12-21

A [70]fullerene-benzodifuranone acceptor dyad synthesized by a Ag⁺-mediated coupling reaction was used to construct a thin-film organic solar cell. The fullerene and the benzodifuranone dye in the dyad have close-lying LUMO levels in the range of 3.7-3.9 eV, so that energy transfer from the dye to the fullerene can take place. A p-n heterojunction photovoltaic device consisting of a tetrabenzoporphyrin and a [70]fullerene-benzodifuranone dyad showed a weak but discernible contribution from light absorption of the dyad to the photocurrent under both a positive and a negative effective bias. These results indicate that the benzodifuranone moiety attached to the acceptor contributes to light-harvesting by energy transfer.

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.

Cage occupancies of natural gas hydrates encaging methane and ethane

Energy Technology Data Exchange (ETDEWEB)

Kida, M.; Hachikubo, A.; Sakagami, H.; Minami, H.; Krylov, A.; Yamashita, S.; Takahashi, N.; Shoji, H. [Kitami Inst. of Technology, Kitami (Japan); Kida, M. [National Inst. of Advanced Industrial Science and Technology, Toyohira-ku, Sapporo (Japan); Khlystov, O. [Limnological Inst., Irkutsk (Russian Federation). Siberian Branch of the Russian Academy of Sciences; Poort, J. [Ghent Univ., Ghent (Belgium). Renard Centre of Marine Geology; Narita, H. [National Inst. of Advanced Industrial Science and Technology, Toyohira-ku, Sapporo (Japan)

2008-07-01

Natural gas hydrates are crystalline compounds that contain large amounts of natural gas in its structure and are expected to provide natural gas resources in the future. The gas species are trapped in different types of polyhedral cages which consist of hydrogen bonded water molecules. Three main types of crystallographic structures exist, notably structure 1, structure 2 and structure H (sH). The crystallographic structure of natural gas hydrates depends on the encaged gas components. The cage occupancy is the ratio of the number of cages occupied by guest molecules to the number of total cages. It is also important to estimate the amount of natural gas, since it depends on the condition of the hydrate formation such as gas composition. The cages of natural gas hydrates mainly contain methane. However, other heavier hydrocarbons such as ethane (C{sub 2}H{sub 6}), propane (C{sub 3}H{sub 8}), and isobutane (i-C{sub 4}H{sub 1}0) may be encaged together with CH{sub 4}. Little is known about cage occupancies of natural gas hydrates including CH{sub 4} and heavier hydrocarbons. This paper discussed a study that developed cage occupancy estimations of natural gas hydrates encaging heavier hydrocarbons. 13C nuclear magnetic resonance (NMR) measurements were conducted. The assignments of resonance lines were based on 13C chemical shifts obtained by artificial sample measurements. The paper presented the experimental data and discussed the results of the study. The large cages were almost fully occupied with CH{sub 4} and C{sub 2}H{sub 6} molecules, whereas the small cage occupancies of CH{sub 4} were below 0.8. The distribution of CH{sub 4} and C{sub 2}H{sub 6} in each cage were similar to that of synthetic CH{sub 4} + C{sub 2}H{sub 6} hydrate. It was concluded that these results should be useful for optimal estimation of the amount of natural gas in gas hydrates. 18 refs., 1 tab., 3 figs.

New carbon materials. Recent advances in the synthesis of fullerenes and carbon nanotubes; Shin tanso zairyo. Furaren, kabon nanochubu no gosei no saikin no shinpo

Energy Technology Data Exchange (ETDEWEB)

Yumura, M [National Inst. of Materials and Chemical Research, Tsukuba (Japan)

1996-01-01

Arc synthesis method, which is now the center for the synthesis of new carbon compounds such as carbon nanocapsules and carbon nanotubes, is introduced together with its current status. Many new carbon compounds are synthesized by DC arc discharge heating method (arc discharge method) in which a graphite bar is used as the electrode. C70 and higher order fullerenes having larger carbon numbers are found one after another in the soot produced by the arc discharge method, and the structures of C76, C78, C84, C90, C94, and others have been clarified. It is considered in the arc discharge method that the processes of a large amount of carbon evaporation by high temperature and the succeeding quenching cause to produce various kinds of new carbon compounds. In connection with other synthesis methods, synthesis of fullerenes by incomplete combustion, synthesis of nanotubes by the vapor phase thermal decomposition method, and the synthesis of nanotubes using casting molds are discussed. 24 refs., 6 figs.

Bulk Heterojunction Solar Cells: Impact of Minor Structural Modifications to the Polymer Backbone on the Polymer-Fullerene Mixing and Packing and on the Fullerene-Fullerene Connecting Network

KAUST Repository

Wang, Tonghui

2018-01-25

The morphology of the active layer of a bulk heterojunction solar cell, made of a blend of an electron-donating polymer and an electron-accepting fullerene derivative, is known to play a determining role in device performance. Here, a combination of molecular dynamics simulations and long-range corrected density functional theory calculations is used to elucidate the molecular-scale effects that even minor structural changes to the polymer backbone can have on the “local” morphology; this study focuses on the extent of polymer–fullerene mixing, on their packing, and on the characteristics of the fullerene–fullerene connecting network in the mixed regions, aspects that are difficult to access experimentally. Three representative polymer donors are investigated: (i) poly[(5,6-difluoro-2,1,3-benzothiadiazol-4,7-diyl)-alt-(3,3′″-di(2-octyldodecyl)-2,2′;5′,2″;5″,2′″-quaterthiophen-5,5′″-diyl)] (PffBT4T-2OD); (ii) poly[(2,1,3-benzothiadiazol-4,7-diyl)-alt-(3,3′″-di(2-octyldodecyl)-2,2′;5′,2″;5″,2′″-quaterthiophen-5,5′″-diyl)] (PBT4T-2OD), where the fluorine atoms in the benzothiadiazole moieties of PffBT4T-2OD are replaced with hydrogen atoms; and (iii) poly[(2,2′-bithiophene)-alt-(4,7-bis((2-decyltetradecyl)thiophen-2-yl)-5,6-difluoro-2-propyl-2H-benzo[d][1,2,3]triazole)] (PT2-FTAZ), where the sulfur atoms in the benzothiadiazole moieties of PffBT4T-2OD are replaced with nitrogen atoms carrying a linear C3H7 side-chain; these polymers are mixed with the phenyl-C71-butyric acid methyl ester (PC71BM) acceptor. This study also discusses the nature of the charge-transfer electronic states appearing at the donor–acceptor interfaces, the electronic couplings relevant for the charge-recombination process, and the electron-transfer features between neighboring PC71BM molecules.

Bulk Heterojunction Solar Cells: Impact of Minor Structural Modifications to the Polymer Backbone on the Polymer-Fullerene Mixing and Packing and on the Fullerene-Fullerene Connecting Network

KAUST Repository

Wang, Tonghui; Chen, Xiankai; Ashokan, Ajith; Zheng, Zilong; Ravva, Mahesh Kumar; Bré das, Jean-Luc

2018-01-01

The morphology of the active layer of a bulk heterojunction solar cell, made of a blend of an electron-donating polymer and an electron-accepting fullerene derivative, is known to play a determining role in device performance. Here, a combination of molecular dynamics simulations and long-range corrected density functional theory calculations is used to elucidate the molecular-scale effects that even minor structural changes to the polymer backbone can have on the “local” morphology; this study focuses on the extent of polymer–fullerene mixing, on their packing, and on the characteristics of the fullerene–fullerene connecting network in the mixed regions, aspects that are difficult to access experimentally. Three representative polymer donors are investigated: (i) poly[(5,6-difluoro-2,1,3-benzothiadiazol-4,7-diyl)-alt-(3,3′″-di(2-octyldodecyl)-2,2′;5′,2″;5″,2′″-quaterthiophen-5,5′″-diyl)] (PffBT4T-2OD); (ii) poly[(2,1,3-benzothiadiazol-4,7-diyl)-alt-(3,3′″-di(2-octyldodecyl)-2,2′;5′,2″;5″,2′″-quaterthiophen-5,5′″-diyl)] (PBT4T-2OD), where the fluorine atoms in the benzothiadiazole moieties of PffBT4T-2OD are replaced with hydrogen atoms; and (iii) poly[(2,2′-bithiophene)-alt-(4,7-bis((2-decyltetradecyl)thiophen-2-yl)-5,6-difluoro-2-propyl-2H-benzo[d][1,2,3]triazole)] (PT2-FTAZ), where the sulfur atoms in the benzothiadiazole moieties of PffBT4T-2OD are replaced with nitrogen atoms carrying a linear C3H7 side-chain; these polymers are mixed with the phenyl-C71-butyric acid methyl ester (PC71BM) acceptor. This study also discusses the nature of the charge-transfer electronic states appearing at the donor–acceptor interfaces, the electronic couplings relevant for the charge-recombination process, and the electron-transfer features between neighboring PC71BM molecules.

Thermally Stable Bulk Heterojunction Prepared by Sequential Deposition of Nanostructured Polymer and Fullerene

Directory of Open Access Journals (Sweden)

Heewon Hwang

2017-09-01

Full Text Available A morphologically-stable polymer/fullerene heterojunction has been prepared by minimizing the intermixing between polymer and fullerene via sequential deposition (SqD of a polymer and a fullerene solution. A low crystalline conjugated polymer of PCPDTBT (poly[2,6-(4,4-bis-(2-ethylhexyl-4H-cyclopenta [2,1-b;3,4-b′]dithiophene-alt-4,7(2,1,3-benzothiadiazole] has been utilized for the polymer layer and PC71BM (phenyl-C71-butyric-acid-methyl ester for the fullerene layer, respectively. Firstly, a nanostructured PCPDTBT bottom layer was developed by utilizing various additives to increase the surface area of the polymer film. The PC71BM solution was prepared by dissolving it in the 1,2-dichloroethane (DCE, exhibiting a lower vapor pressure and slower diffusion into the polymer layer. The deposition of the PC71BM solution on the nanostructured PCPDTBT layer forms an inter-digitated bulk heterojunction (ID-BHJ with minimized intermixing. The organic photovoltaic (OPV device utilizing the ID-BHJ photoactive layer exhibits a highly reproducible solar cell performance. In spite of restricted intermixing between the PC71BM and the PCPDTBT, the efficiency of ID-BHJ OPVs (3.36% is comparable to that of OPVs (3.87% prepared by the conventional method (deposition of a blended solution of polymer:fullerene. The thermal stability of the ID-BHJ is superior to the bulk heterojunction (BHJ prepared by the conventional method. The ID-BHJ OPV maintains 70% of its initial efficiency after thermal stress application for twelve days at 80 °C, whereas the conventional BHJ OPV maintains only 40% of its initial efficiency.

Physicochemical Characterization and Thermodynamic Studies of Nanoemulsion-Based Transdermal Delivery System for Fullerene

Directory of Open Access Journals (Sweden)

Cheng Loong Ngan

2014-01-01

Full Text Available Fullerene nanoemulsions were formulated in palm kernel oil esters stabilized by low amount of mixed nonionic surfactants. Pseudoternary phase diagrams were established in the colloidal system of PKOEs/Tween 80 : Span 80/water incorporated with fullerene as antioxidant. Preformulation was subjected to combination of high and low energy emulsification methods and the physicochemical characteristics of fullerene nanoemulsions were analyzed using electroacoustic spectrometer. Oil-in-water (O/W nanoemulsions with particle sizes in the range of 70–160 nm were formed. The rheological characteristics of colloidal systems exhibited shear thinning behavior which fitted well into the power law model. The effect of xanthan gum (0.2–1.0%, w/w and beeswax (1–3%, w/w in the estimation of thermodynamics was further studied. From the energetic parameters calculated for the viscous flow, a moderate energy barrier for transport process was observed. Thermodynamic study showed that the enthalpy was positive in all xanthan gum and beeswax concentrations indicating that the formation of nanoemulsions could be endothermic in nature. Fullerene nanoemulsions with 0.6% or higher xanthan gum content were found to be stable against creaming and flocculation when exposed to extreme environmental conditions.

[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…

Chaotic Dynamics of Cage Behavior in a High-Speed Cylindrical Roller Bearing

Directory of Open Access Journals (Sweden)

Long Chen

2016-01-01

Full Text Available This paper presents a mathematical model to investigate the nonlinear dynamic behavior of cage in high-speed cylindrical bearing. Variations of cage behavior due to varying cage eccentricity and cage guidance gap are observed. Hydrodynamic behavior in cage contacts is taken into consideration for a more realistic calculation of acting forces owing to high working speed. Analysis of real-time cage dynamic behavior on radial plane is carried out using chaos theory based on the theoretical and mathematical model established in the paper. The analytical results of this paper provide a solid foundation for designing and manufacturing of high-speed cylindrical roller bearing.

Electronic charge transfer in cobalt doped fullerene thin films and effect of energetic ion impacts by x-ray absorption spectroscopy

International Nuclear Information System (INIS)

Thakur, P.; Kumar, Amit; Gautam, S.; Chae, K.H.

2011-01-01

We report on the electronic charge transfer in cobalt doped fullerene thin films by means of near-edge x-ray-absorption fine structure (NEXAFS) spectroscopy measurement. Co-doped fullerene films were prepared by co-deposition technique and subjected to energetic ion irradiation (120 MeV Au) for possibly alignment or interconnect of randomly distributed metal particles. Polarization dependent NEXAFS spectra revealed the alignment of Co and C atoms along the irradiated ionic path. The structural changes in Co-doped as-deposited and ion irradiated fullerene films were investigated by means of Raman spectroscopy measurements. Downshift of pentagonal pinch mode A g (2) in Raman spectroscopy indicated the electronic charge transfer from Co atom to fullerene molecules, which is further confirmed by NEXAFS at C K-edge for Co-doped fullerene films.

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

Folding Dynamics of the Trp-Cage Miniprotein: Evidence for a Native-Like Intermediate from Combined Time-Resolved Vibrational Spectroscopy and Molecular Dynamics Simulations

NARCIS (Netherlands)

Meuzelaar, H.; Marino, K.A.; Huerta-Viga, A.; Panman, M.R.; Smeenk, L.E.J.; Kettelarij, A.J.; van Maarseveen, J.H.; Timmerman, P.; Bolhuis, P.G.; Woutersen, S.

2013-01-01

Trp-cage is a synthetic 20-residue miniprotein which folds rapidly and spontaneously to a well-defined globular structure more typical of larger proteins. Due to its small size and fast folding, it is an ideal model system for experimental and theoretical investigations of protein folding

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.

Electronic structure of multi-walled carbon fullerenes

International Nuclear Information System (INIS)

Doore, Keith; Cook, Matthew; Clausen, Eric; Lukashev, Pavel V; Kidd, Tim E; Stollenwerk, Andrew J

2017-01-01

Despite an enormous amount of research on carbon based nanostructures, relatively little is known about the electronic structure of multi-walled carbon fullerenes, also known as carbon onions. In part, this is due to the very high computational expense involved in estimating electronic structure of large molecules. At the same time, experimentally, the exact crystal structure of the carbon onion is usually unknown, and therefore one relies on qualitative arguments only. In this work we present the results of a computational study on a series of multi-walled fullerenes and compare their electronic structures to experimental data. Experimentally, the carbon onions were fabricated using ultrasonic agitation of isopropanol alcohol and deposited onto the surface of highly ordered pyrolytic graphite using a drop cast method. Scanning tunneling microscopy images indicate that the carbon onions produced using this technique are ellipsoidal with dimensions on the order of 10 nm. The majority of differential tunneling spectra acquired on individual carbon onions are similar to that of graphite with the addition of molecular-like peaks, indicating that these particles span the transition between molecules and bulk crystals. A smaller, yet sizable number exhibited a semiconducting gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) levels. These results are compared with the electronic structure of different carbon onion configurations calculated using first-principles. Similar to the experimental results, the majority of these configurations are metallic with a minority behaving as semiconductors. Analysis of the configurations investigated here reveals that each carbon onion exhibiting an energy band gap consisted only of non-metallic fullerene layers, indicating that the interlayer interaction is not significant enough to affect the total density of states in these structures. (paper)

Fullerene nanoparticles in soil: Analysis, occurrence and fate

NARCIS (Netherlands)

Carboni, A.

2016-01-01

Fullerenes are carbon-based nanomaterials that can occur in the environment due to both natural events and human production. Recently, the increasing use in novel nanotechnologies raised concern for the possible adverse effects on humans and the environment. However, the assessment is complicated by

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

Electron scattering on metal clusters and fullerenes

International Nuclear Information System (INIS)

Solov'yov, A.V.

2001-01-01

This paper gives a survey of physical phenomena manifesting themselves in electron scattering on atomic clusters. The main emphasis is made on electron scattering on fullerenes and metal clusters, however some results are applicable to other types of clusters as well. This work is addressed to theoretical aspects of electron-cluster scattering, however some experimental results are also discussed. It is demonstrated that the electron diffraction plays important role in the formation of both elastic and inelastic electron scattering cross sections. It is elucidated the essential role of the multipole surface and volume plasmon excitations in the formation of electron energy loss spectra on clusters (differential and total, above and below ionization potential) as well as the total inelastic scattering cross sections. Particular attention is paid to the elucidation of the role of the polarization interaction in low energy electron-cluster collisions. This problem is considered for electron attachment to metallic clusters and the plasmon enhanced photon emission. Finally, mechanisms of electron excitation widths formation and relaxation of electron excitations in metal clusters and fullerenes are discussed. (authors)

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.

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.

Design and analysis of roll cage

Science.gov (United States)

Angadi, Gurusangappa; Chetan, S.

2018-04-01

Wildlife fire fighting vehicles are used to extinguish fires in forests, in this process vehicles face falling objects like rocks, tree branches and other objects. Also due to uneven conditions of the terrain like cliff edges, uneven surfaces etc. makes the vehicle to roll over and these can cause injuries to both the driver and the operator. Roll over of a vehicle is a common incident which makes fatal injuries to the operator and also stands next to the crash accidents. In order to reduce the injury level and continuous roll over of the vehicle it is necessary to equip suitable roll cage according to standards of vehicle. In this present work roll cage for pump operator in wildfire fighting vehicle is designed and analysis is carried out in computer simulated environment when seating position of operator seated outside of the cabin. According to NFPA 1906 standards wildlife fire apparatus, Design and Test procedures that are carried out in Hyperworks maintaining SAE J1194.1983 standards. G load case, roof crush analysis and pendulum impact analysis tests are carried out on roll cage to ensure the saftey of design. These load cases are considerd to satisfy the situation faced in forest terrain. In these test procedures roll cage is analysed for stresses and deformation in various load cases. After recording results these are compared with standards mentioned in SAE J1194.1983.

Effect of 2 Bedding Materials on Ammonia Levels in Individually Ventilated Cages.

Science.gov (United States)

Koontz, Jason M; Kumsher, David M; Kelly, Richard; Stallings, Jonathan D

2016-01-01

This study sought to identify an optimal rodent bedding and cage-change interval to establish standard procedures for the IVC in our rodent vivarium. Disposable cages were prefilled with either corncob or α-cellulose bedding and were used to house 2 adult Sprague-Dawley rats (experimental condition) or contained no animals (control). Rats were observed and intracage ammonia levels measured daily for 21 d. Intracage ammonia accumulation became significant by day 8 in experimental cages containing α-cellulose bedding, whereas experimental cages containing corncob bedding did not reach detectable levels of ammonia until day 14. In all 3 experimental cages containing α-cellulose, ammonia exceeded 100 ppm (our maximum acceptable limit) by day 11. Two experimental corncob cages required changing at days 16 and 17, whereas the remaining cage containing corncob bedding lasted the entire 21 d without reaching the 100-ppm ammonia threshold. These data suggests that corncob bedding provides nearly twice the service life of α-cellulose bedding in the IVC system.

Critical review of the molecular design progress in non-fullerene electron acceptors towards commercially viable organic solar cells

KAUST Repository

Wadsworth, Andrew; Moser, Maximilian; Marks, Adam; Little, Mark S.; Gasparini, Nicola; Brabec, Christoph J.; Baran, Derya; McCulloch, Iain

2018-01-01

Fullerenes have formed an integral part of high performance organic solar cells over the last 20 years, however their inherent limitations in terms of synthetic flexibility, cost and stability have acted as a motivation to develop replacements; the so-called non-fullerene electron acceptors. A rapid evolution of such materials has taken place over the last few years, yielding a number of promising candidates that can exceed the device performance of fullerenes and provide opportunities to improve upon the stability and processability of organic solar cells. In this review we explore the structure-property relationships of a library of non-fullerene acceptors, highlighting the important chemical modifications that have led to progress in the field and provide an outlook for future innovations in electron acceptors for use in organic photovoltaics.

Critical review of the molecular design progress in non-fullerene electron acceptors towards commercially viable organic solar cells

KAUST Repository

Wadsworth, Andrew

2018-04-26

Fullerenes have formed an integral part of high performance organic solar cells over the last 20 years, however their inherent limitations in terms of synthetic flexibility, cost and stability have acted as a motivation to develop replacements; the so-called non-fullerene electron acceptors. A rapid evolution of such materials has taken place over the last few years, yielding a number of promising candidates that can exceed the device performance of fullerenes and provide opportunities to improve upon the stability and processability of organic solar cells. In this review we explore the structure-property relationships of a library of non-fullerene acceptors, highlighting the important chemical modifications that have led to progress in the field and provide an outlook for future innovations in electron acceptors for use in organic photovoltaics.

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.

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

New insights in low-energy electron-fullerene interactions

Science.gov (United States)

Msezane, Alfred Z.; Felfli, Zineb

2018-03-01

The robust Regge-pole methodology has been used to probe for long-lived metastable anionic formation in Cn (n = 20, 24, 26, 28, 44, 70, 92 and 112) through the calculated electron elastic scattering total cross sections (TCSs). All the TCSs are found to be characterized by Ramsauer-Townsend minima, shape resonances and dramatically sharp resonances manifesting metastable anionic formation during the collisions. The energy positions of the anionic ground states resonances are found to match the measured electron affinities (EAs). We also investigated the size-effect through the correlation and polarization induced metastable resonances as the fullerene size varied from C20 through C112. The C20 TCSs exhibit atomic behavior while the C112 TCSs demonstrate strong departure from atomic behavior attributed to the size effect. Surprisingly C24 is found to have the largest EA among the investigated fullerenes making it suitable for use in organic solar cells and nanocatalysis.

A high-precision instrument for analyzing nonlinear dynamic behavior of bearing cage

Energy Technology Data Exchange (ETDEWEB)

Yang, Z., E-mail: zhaohui@nwpu.edu.cn; Yu, T. [School of Aeronautics, Northwestern Polytechnical University, Xi’an 710072 (China); Chen, H. [Xi’an Aerospace Propulsion Institute, Xi’an 710100 (China); Li, B. [State Key Laboratory for Manufacturing and Systems Engineering, Xi’an Jiaotong University, Xi’an 710054 (China)

2016-08-15

The high-precision ball bearing is fundamental to the performance of complex mechanical systems. As the speed increases, the cage behavior becomes a key factor in influencing the bearing performance, especially life and reliability. This paper develops a high-precision instrument for analyzing nonlinear dynamic behavior of the bearing cage. The trajectory of the rotational center and non-repetitive run-out (NRRO) of the cage are used to evaluate the instability of cage motion. This instrument applied an aerostatic spindle to support and spin test the bearing to decrease the influence of system error. Then, a high-speed camera is used to capture images when the bearing works at high speeds. A 3D trajectory tracking software TEMA Motion is used to track the spot which marked the cage surface. Finally, by developing the MATLAB program, a Lissajous’ figure was used to evaluate the nonlinear dynamic behavior of the cage with different speeds. The trajectory of rotational center and NRRO of the cage with various speeds are analyzed. The results can be used to predict the initial failure and optimize cage structural parameters. In addition, the repeatability precision of instrument is also validated. In the future, the motorized spindle will be applied to increase testing speed and image processing algorithms will be developed to analyze the trajectory of the cage.

A high-precision instrument for analyzing nonlinear dynamic behavior of bearing cage

International Nuclear Information System (INIS)

Yang, Z.; Yu, T.; Chen, H.; Li, B.

2016-01-01

The high-precision ball bearing is fundamental to the performance of complex mechanical systems. As the speed increases, the cage behavior becomes a key factor in influencing the bearing performance, especially life and reliability. This paper develops a high-precision instrument for analyzing nonlinear dynamic behavior of the bearing cage. The trajectory of the rotational center and non-repetitive run-out (NRRO) of the cage are used to evaluate the instability of cage motion. This instrument applied an aerostatic spindle to support and spin test the bearing to decrease the influence of system error. Then, a high-speed camera is used to capture images when the bearing works at high speeds. A 3D trajectory tracking software TEMA Motion is used to track the spot which marked the cage surface. Finally, by developing the MATLAB program, a Lissajous’ figure was used to evaluate the nonlinear dynamic behavior of the cage with different speeds. The trajectory of rotational center and NRRO of the cage with various speeds are analyzed. The results can be used to predict the initial failure and optimize cage structural parameters. In addition, the repeatability precision of instrument is also validated. In the future, the motorized spindle will be applied to increase testing speed and image processing algorithms will be developed to analyze the trajectory of the cage.

Fullerene derivatives as electron acceptors for organic photovoltaic cells.

Science.gov (United States)

Mi, Dongbo; Kim, Ji-Hoon; Kim, Hee Un; Xu, Fei; Hwang, Do-Hoon

2014-02-01

Energy is currently one of the most important problems humankind faces. Depletion of traditional energy sources such as coal and oil results in the need to develop new ways to create, transport, and store electricity. In this regard, the sun, which can be considered as a giant nuclear fusion reactor, represents the most powerful source of energy available in our solar system. For photovoltaic cells to gain widespread acceptance as a source of clean and renewable energy, the cost per watt of solar energy must be decreased. Organic photovoltaic cells, developed in the past two decades, have potential as alternatives to traditional inorganic semiconductor photovoltaic cells, which suffer from high environmental pollution and energy consumption during production. Organic photovoltaic cells are composed of a blended film of a conjugated-polymer donor and a soluble fullerene-derivative acceptor sandwiched between a poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate)-coated indium tin oxide positive electrode and a low-work-function metal negative electrode. Considerable research efforts aim at designing and synthesizing novel fullerene derivatives as electron acceptors with up-raised lowest unoccupied molecular orbital energy, better light-harvesting properties, higher electron mobility, and better miscibility with the polymer donor for improving the power conversion efficiency of the organic photovoltaic cells. In this paper, we systematically review novel fullerene acceptors synthesized through chemical modification for enhancing the photovoltaic performance by increasing open-circuit voltage, short-circuit current, and fill factor, which determine the performance of organic photovoltaic cells.

Photoionization of atoms encapsulated by cages using the power-exponential potential

International Nuclear Information System (INIS)

Lin, C Y; Ho, Y K

2012-01-01

The systems of confined atoms in cages have received considerable attention for decades due to interesting phenomena arising from the effect of cage environment on the atom. For early theoretical work based on empirical model potentials, the Dirac δ-potential, i.e. the so-called bubble potential, and the attractive short-range spherical shell potential are conventionally used for the description of interaction between the valence electron of confined atom and the cage. In this work, the power-exponential potential with a flexible confining shape is proposed to model the cages. The methods of complex scaling in the finite-element discrete variable representation are implemented to investigate the hydrogen, hydrogen-like ions and alkali metals encapsulated by the cages. The energy spectrum varying with the confining well depth exhibits avoided crossings. The influence of cage on atomic photoionization leading to the oscillation behaviour or the so-called confinement resonances in cross sections is demonstrated in a variety of confined atomic systems. In comparisons with existing predictions using the Dirac δ-potential and the attractive short-range spherical shell potentials, our results show the significant influence of cage thickness and smooth shell boundary on the photoionization. The drastic changes of cross sections due to the character of cage are presented and discussed for the encaged lithium and sodium atoms. The present model is useful for clarifying the boundary effect of confining shell on the endohedral atoms. (paper)

Reduction of conspicuous facial pores by topical fullerene: possible role in the suppression of PGE2 production in the skin

OpenAIRE

Inui, Shigeki; Mori, Ayako; Ito, Masayuki; Hyodo, Sayuri; Itami, Satoshi

2014-01-01

Background Conspicuous facial pores are therapeutic targets for cosmeceuticals. Here we examine the effect of topical fullerene on conspicuous facial pores using a new image analyser called the VISIA® system. Ten healthy Japanese females participated in this study, and they received applications of 1% fullerene lotion to the face twice a day for 8 weeks. Findings Fullerene lotion significantly decreased conspicuous pores by 17.6% (p 

Pentacene–fullerene bulk-heterojunction solar cell: A computational study

Energy Technology Data Exchange (ETDEWEB)

Pramanik, Anup [Department of Chemistry, Visva-Bharati University, Santiniketan 731235 (India); Sarkar, Sunandan [Department of Chemistry, Visva-Bharati University, Santiniketan 731235 (India); Dept. of Physical Chemistry, Palacký University, Olomouc (Czech Republic); Pal, Sougata [Department of Chemistry, University of Gour Banga, Malda 732103 (India); Sarkar, Pranab, E-mail: pranab.sarkar@visva-bharati.ac.in [Department of Chemistry, Visva-Bharati University, Santiniketan 731235 (India)

2015-06-12

We perform DFT/TDDFT calculations to study the optoelectronic properties of some pentacene-based organic molecules and their derivatives, which can serve as donor moiety when blended with fullerene acceptors in the bulk-heterojunction solar cell model. We are motivated by a recent experiment in which an unoptimized device was shown to have a good photovoltaic performance and we aim to further improve the efficiency of this device. We try to optimize the photovoltaic properties on the basis of a quantum-mechanical calculation of the frontier energy levels and of the absorption properties of individual molecules and of the molecule–fullerine composite. - Highlights: • Optoelectronic properties of pentacene–fullerene nanocomposites are presented. • Photovoltaic properties of the nanocomposites are predicted. • DFT/TDDFT results are in well agreement with available experimental results. • Calculated results give a direction for optimizing device performance.

Electrochemical Properties of Boron-Doped Fullerene Derivatives for Lithium-Ion Battery Applications.

Science.gov (United States)

Sood, Parveen; Kim, Ki Chul; Jang, Seung Soon

2018-03-19

The high electron affinity of fullerene C 60 coupled with the rich chemistry of carbon makes it a promising material for cathode applications in lithium-ion batteries. Since boron has one electron less than carbon, the presence of boron on C 60 cages is expected to generate electron deficiency in C 60 , and thereby to enhance its electron affinity. By using density functional theory (DFT), we studied the redox potentials and electronic properties of C 60 and C 59 B. We have found that doping C 60 with one boron atom results in a substantial increase in redox potential from 2.462 V to 3.709 V, which was attributed to the formation of an open shell system. We also investigated the redox and electronic properties of C 59 B functionalized with various redox-active oxygen containing functional groups (OCFGs). For the combination of functionalization with OCFGs and boron doping, it is found that the enhancement of redox potential is reduced, which is mainly attributed to the open shell structure being changed to a closed-shell one. Nevertheless, the redox potentials are still higher than that of pristine C 60 . From the observation that the lowest unoccupied molecular orbital of closed-shell OCFG- functionalized C 59 B is correlated well with the redox potential, it was confirmed that the spin state is crucial to be considered to understand the relationship between electronic structure and redox properties. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Morphology control of polymer: Fullerene solar cells by nanoparticle self-assembly

Science.gov (United States)

Zhang, Wenluan

During the past two decades, research in the field of polymer based solar cells has attracted great effort due to their simple processing, mechanical flexibility and potential low cost. A standard polymer solar cell is based on the concept of a bulk-heterojunction composed of a conducting polymer as the electron donor and a fullerene derivative as the electron acceptor. Since the exciton lifetime is limited, this places extra emphasis on control of the morphology to obtain improved device performance. In this thesis, detailed characterization and novel morphological design of polymer solar cells was studied, in addition, preliminary efforts to transfer laboratory scale methods to industrialized device fabrication was made. Magnetic contrast neutron reflectivity was used to study the vertical concentration distribution of fullerene nanoparticles within poly(2,5-bis(3-tetradecylthiophen-2-yl)thieno[3,2- b]thiophene (pBTTT) thin film. Due to the wide space between the side chains of polymer, these fullerene nanoparticles intercalate between them creating a stable co-crystal structure. Therefore, a high volume fraction of fullerene was needed to obtain optimal device performance as phase separated conductive pathways are required and resulted in a homogeneous fullerene concentration profile through the film. Small angle neutron scattering was used to find there is amorphous fullerene even at lower concentration since it was previously believed that all fullerene formed a co-crystal. These fullerene molecules evolve into approximately 15 nm sized agglomerates at higher concentrations to improve electron transport. Unfortunately, thermal annealing gives these agglomerates mobility to form micrometer sized crystals and reduce the device performance. In standard poly(3-hexylthiophene) (P3HT):[6,6]-phenyl-C61-butyric acid methyl ester (PCMBM) solar cells, a higher concentration of PCBM at the cathode interface is desired due to the band alignment structure. This was

Self-assembled nitrogen-doped fullerenes and their catalysis for fuel cell and rechargeable metal-air battery applications.

Science.gov (United States)

Noh, Seung Hyo; Kwon, Choah; Hwang, Jeemin; Ohsaka, Takeo; Kim, Beom-Jun; Kim, Tae-Young; Yoon, Young-Gi; Chen, Zhongwei; Seo, Min Ho; Han, Byungchan

2017-06-08

In this study, we report self-assembled nitrogen-doped fullerenes (N-fullerene) as non-precious catalysts, which are active for the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER), and thus applicable for energy conversion and storage devices such as fuel cells and metal-air battery systems. We screen the best N-fullerene catalyst at the nitrogen doping level of 10 at%, not at the previously known doping level of 5 or 20 at% for graphene. We identify that the compressive surface strain induced by doped nitrogen plays a key role in the fine-tuning of catalytic activity.

Digestibility and behavior of dogs housed in kennels or metabolic cages

Directory of Open Access Journals (Sweden)

Tabyta Tamara Sabchuk

2012-01-01

Full Text Available The objective of the present study was to compare the apparent digestibility coefficients of a commercial dog food, fecal consistency and behavior of dogs housed in kennels and metabolic cages. Six adult Beagle dogs were distributed in cross-over experimental design, with six replicates per treatment. Dogs were housed in two environments: metabolic cages and in masonry kennels with solarium. Dogs were fed for a five-day adaptation period, and the five following days were used for total feces collection. Dogs behavior was recorded during a 48-h period, with 10-min intervals. Apparent digestibility coefficients were not different between treatments. However, dogs housed in metabolic cages produced lower weight and more consistent feces as compared with dogs housed in kennels. Dogs spent most of the time sleeping in both housing systems; however, dogs housed in the metabolic cages slept more than those in kennels. Stress-related behaviors (barking, whimpering, stereotypies, etc were observed for no longer than 15 minutes per day, and were not different between dogs in kennels or in cages. There is no difference in food digestibility evaluated in dogs housed in metabolic cages or kennels; however, dogs kept in metabolic cages eliminate drier feces and spend more time inactive than those kept in kennels.

Adsorption and possible dissociation of glucose by the [BN fullerene-B6]- magnetic nanocomposite. In silico studies

Science.gov (United States)

Anota, E. Chigo; Villanueva, M. Salazar; Shakerzadeh, E.; Castro, M.

2018-02-01

The adsorption, activation and possible dissociation of the glucose molecule on the magnetic [BN fullerene-B6]- system is performed by means of density functional theory calculations. Three models of magnetic nanocomposites were inspected: i) pristine BN fullerene, BN fullerene functionalized with a magnetic B6 cluster which generates two structures: ii) pyramidal (P) and iii) triangular (T). Chemical interactions of glucose appear for all these cases; however, for the BNF:B6(T)—glucose system, the interaction generates an effect of dissociation on glucose, due to the magnetic effects, since it has high spin multiplicity. The latter nanocomposite shows electronic behavior like-conductor and like-semi-conductor for the P and T geometries, respectively. Intrinsic magnetism associated to values of 1.0 magneton bohr (µB) for the pyramidal and 5.0 µB for the triangular structure, high polarity, and low-chemical reactivity are found for these systems. These interesting properties make these functionalized fullerenes a good option for being used as nano-vehicles for drug delivery. These quantum descriptors remain invariant when the [BN]-fullerene and [BNF:B6 (P) or (T)]- nanocomposites are interacting with the glucose molecule. According to the determined adsorption energy, chemisorption regimes occur in both the phases: gas and aqueous medium.

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

Modulate Organic-Metal Oxide Heterojunction via [1,6] Azafulleroid for Highly Efficient Organic Solar Cells.

Science.gov (United States)

Li, Chang-Zhi; Huang, Jiang; Ju, Huanxin; Zang, Yue; Zhang, Jianyuan; Zhu, Junfa; Chen, Hongzheng; Jen, Alex K-Y

2016-09-01

By creating an effective π-orbital hybridization between the fullerene cage and the aromatic anchor (addend), the azafulleroid interfacial modifiers exhibit enhanced electronic coupling to the underneath metal oxides. High power conversion efficiency of 10.3% can be achieved in organic solar cells using open-cage phenyl C61 butyric acid methyl ester (PCBM)-modified zinc oxide layer. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Anisotropy and memory during cage breaking events close to a wall

International Nuclear Information System (INIS)

Kohl, Matthias; Härtel, Andreas; Schmiedeberg, Michael

2016-01-01

The slow dynamics in a glassy hard-sphere system is dominated by cage breaking events, i.e. rearrangements where a particle escapes from the cage formed by its neighboring particles. We study such events for an overdamped colloidal system by the means of Brownian dynamics simulations. While it is difficult to relate cage breaking events to structural mean field results in bulk, we show that the microscopic dynamics of particles close to a wall can be related to the anisotropic two-particle density. In particular, we study cage-breaking trajectories, mean forces on a tracked particle, and the impact of the history of trajectories. Based on our simulation results, we further construct two different one-particle random-walk models—one without and one with memory incorporated—and find the local anisotropy and the history-dependence of particles as crucial ingredients to describe the escape from a cage. Finally, our detailed study of a rearrangement event close to a wall not only reveals the memory effect of cages, but leads to a deeper insight into the fundamental mechanisms of glassy dynamics. (paper)

Mouse housing system using pressurized cages intraventilated by direct-current microfans.

Science.gov (United States)

Martinewski, Alexandre; Correia, Caio S C; de Souza, Nívea L; Merusse, José L B

2012-03-01

We performed the initial assessment of an alternative pressurized intraventilated (PIV) caging system for laboratory mice that uses direct-current microfans to achieve cage pressurization and ventilation. Twenty-nine pairs of female SPF BALB/c mice were used, with 19 experimental pairs kept in PIV cages and 10 control pairs kept in regular filter-top (FT) cages. Both groups were housed in a standard housing room with a conventional atmospheric control system. For both systems, intracage temperatures were in equilibrium with ambient room temperature. PIV cages showed a significant difference in pressure between days 1 and 8. Air speed (and consequently airflow rate) and the number of air changes hourly in the PIV cages showed decreasing trends. In both systems, ammonia concentrations increased with time, with significant differences between groups starting on day 1. Overall, the data revealed that intracage pressurization and ventilation by using microfans is a simple, reliable system, with low cost, maintenance requirements, and incidence of failures. Further experiments are needed to determine the potential influence of this system on the reproductive performance and pulmonary integrity in mice.

The effects of climbing cages on behaviour of female mink during the lactation period

DEFF Research Database (Denmark)

Lidfors, L.; Axelsson, H.; Loberg, J.

2012-01-01

=46) or standard cages (2.550 cm², n=44). Behavioural observations were made four weeks before birth until kits were nine weeks old with one-zero sampling during two hours before feeding. During week 1-4 after females had given birth they were mostly recorded in the nest box and there were......The aim was to investigate if there were differences in behaviour of female mink when kept in a climbing cage compared with a standard cage during the lactation period. The study was carried out on 90 mink of the colour type "black cross". Females were housed in either climbing cages (4.350 cm², n...... no differences between cage types. Week 5-8 after giving birth females in climbing cages were less in the nest box, less active out in the cage and had fewer abnormal behaviours, but were on the platforms and more inactive out in the cage. In the bottom cage females were more often walking, grooming and inactive...

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

Non-Fullerene Electron Acceptors for Use in Organic Solar Cells

KAUST Repository

Nielsen, Christian B.; Holliday, Sarah; Chen, Hung-Yang; Cryer, Samuel J.; McCulloch, Iain

2015-01-01

The active layer in a solution processed organic photovoltaic device comprises a light absorbing electron donor semiconductor, typically a polymer, and an electron accepting fullerene acceptor. Although there has been huge effort targeted

Mechanical properties and tribological behavior of fullerene-like hydrogenated carbon films prepared by changing the flow rates of argon gas

Energy Technology Data Exchange (ETDEWEB)

Guo, Junmeng [State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences , Lanzhou 730000 (China); School of Petrochemical Engineering, Lanzhou University of Technology , Lanzhou 730000 (China); Wang, Yongfu; Liang, Hongyu; Liang, Aimin [State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences , Lanzhou 730000 (China); Zhang, Junyan, E-mail: zhangjunyan@licp.cas.cn [State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences , Lanzhou 730000 (China)

2016-02-28

Graphical abstract: - Highlights: • We prepared hydrogenated carbon films with different content of the fullerene-like nanostructure. • There is a linear relationship between the fullerene-like content and the mechanical properties, tribological behavior of as-deposited FL-C:H films. • New fullerene-like nanostructure may serve as a self-lubrication without addition of any other lubricant during the friction process. • New fullerene-like nanostructure may originate from the rapid annealing and stress relaxation during friction process. - Abstract: Fullerene-like hydrogenated carbon (FL-C:H) films as carbon materials were prepared by direct current plasma enhanced chemical vapor deposition (dc-PECVD) technique. The content of FL nanostructure was confirmed by high-resolution transmission electron microscopy (HRTEM), visible Raman spectroscopy, and X-ray photoelectron spectroscopy (XPS). The effect of fullerene-like nanostructure on the friction behavior of the films was studied using a reciprocating ball-on-flat tribometer in humid environment. It is concluded that the curved FL nanostructure provide the film excellent mechanical properties and friction performance. Interestingly, combining with the results of Raman analyses of the wear debris, we find that new FL nanostructure form during the friction process. These new FL nanostructure may originate from the rapid annealing and stress relaxation of unstable carbon clusters.

PROBLEMS OF BIOFOULING ON FISH–CAGE NETS IN AQUACULTURE

Directory of Open Access Journals (Sweden)

Merica Slišković

2002-09-01

Full Text Available Biofouling on fish–cage netting is a serious technical and economical problem to aquaculture worldwide. Compensation for the effects of biofouling must be included in cage system design and planning, as fouling can dramatically increase both weight and drag. Settlements of sessile plants and animals, with accumulation of the detritus diminish the size of mesh and can rapidly occlude mesh. Negative effect of smaller mesh size is changing in water flow trough the cages. Biofouling problems necessitating purchase of a second sets of nets or more, and frequent cleaning and changing of biofouling. Changing and cleaning frequency depend on many factors such as: location of cages (near the coast or off shore, productivity of that location, time of the year, time period in which the cages are placed on that location (cause of loading of phosphorus and nitrogen from the unconsumed food in the sediment. Net changing and cleaning procedures are labor and capital intensive. Process of the cleaning of the nets is inadequate, especially when there isnžt adequate equipment available as it is case in smaller aquaculture industry. Chemical control of biofouling e. g. use of antifoulants is questioningly cause of their possible negative effects on breeding species and environment.

Local magnetism in rare-earth metals encapsulated in fullerenes

NARCIS (Netherlands)

De Nadai, C; Mirone, A; Dhesi, SS; Bencok, P; Brookes, NB; Marenne, [No Value; Rudolf, P; Tagmatarchis, N; Shinohara, H; Dennis, TJS; Marenne, I.; Nadaï, C. De

Local magnetic properties of rare-earth (RE) atoms encapsulated in fullerenes have been characterized using x-ray magnetic circular dichroism and x-ray absorption spectroscopy (XAS). The orbital and spin contributions of the magnetic moment have been determined through sum rules and theoretical

Bipolar polaron pair recombination in polymer/fullerene solar cells

DEFF Research Database (Denmark)

Kupijai, Alexander J.; Behringer, Konstantin M.; Schaeble, Florian G.

2015-01-01

We present a study of the rate-limiting spin-dependent charge-transfer processes in different polymer/fullerene bulk-heterojunction solar cells at 10 K. Observing central spin-locking signals in pulsed electrically detected magnetic resonance and an inversion of Rabi oscillations in multifrequency...

Fullerene Derivatives as Components for ‘Plastic’ Photovoltaic Cells

NARCIS (Netherlands)

Knol, Joop; Hummelen, Jan C.

1998-01-01

Derivatives of [60]fullerene, mixed with conducting polymers to yield donor-acceptor bulk-heterojunction (β-junction) materials, are useful in ‘plastic’ photovoltaic devices. In order to enhance the charge carrier mobilities in the two individual interpenetrating networks, one important goal of our

In Pursuit of Sustainable Hydrogen Storage with Boron-Nitride Fullerene as the Storage Medium.

Science.gov (United States)

Ganguly, Gaurab; Malakar, Tanmay; Paul, Ankan

2016-06-22

Using well calibrated DFT studies we predict that experimentally synthesized B24 N24 fullerene can serve as a potential reversible chemical hydrogen storage material with hydrogen-gas storage capacity up to 5.13 wt %. Our theoretical studies show that hydrogenation and dehydrogenation of the fullerene framework can be achieved at reasonable rates using existing metal-free hydrogenating agents and base metal-containing dehydrogenation catalysts. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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.

Non-Fullerene Electron Acceptors for Use in Organic Solar Cells

KAUST Repository

Nielsen, Christian B.

2015-10-27

The active layer in a solution processed organic photovoltaic device comprises a light absorbing electron donor semiconductor, typically a polymer, and an electron accepting fullerene acceptor. Although there has been huge effort targeted to optimize the absorbing, energetic, and transport properties of the donor material, fullerenes remain as the exclusive electron acceptor in all high performance devices. Very recently, some new non-fullerene acceptors have been demonstrated to outperform fullerenes in comparative devices. This Account describes this progress, discussing molecular design considerations and the structure–property relationships that are emerging. The motivation to replace fullerene acceptors stems from their synthetic inflexibility, leading to constraints in manipulating frontier energy levels, as well as poor absorption in the solar spectrum range, and an inherent tendency to undergo postfabrication crystallization, resulting in device instability. New acceptors have to address these limitations, providing tunable absorption with high extinction coefficients, thus contributing to device photocurrent. The ability to vary and optimize the lowest unoccupied molecular orbital (LUMO) energy level for a specific donor polymer is also an important requirement, ensuring minimal energy loss on electron transfer and as high an internal voltage as possible. Initially perylene diimide acceptors were evaluated as promising acceptor materials. These electron deficient aromatic molecules can exhibit good electron transport, facilitated by close packed herringbone crystal motifs, and their energy levels can be synthetically tuned. The principal drawback of this class of materials, their tendency to crystallize on too large a length scale for an optimal heterojunction nanostructure, has been shown to be overcome through introduction of conformation twisting through steric effects. This has been primarily achieved by coupling two units together, forming dimers

FANTOM5 CAGE profiles of human and mouse samples

KAUST Repository

Noguchi, Shuhei

2017-08-29

In the FANTOM5 project, transcription initiation events across the human and mouse genomes were mapped at a single base-pair resolution and their frequencies were monitored by CAGE (Cap Analysis of Gene Expression) coupled with single-molecule sequencing. Approximately three thousands of samples, consisting of a variety of primary cells, tissues, cell lines, and time series samples during cell activation and development, were subjected to a uniform pipeline of CAGE data production. The analysis pipeline started by measuring RNA extracts to assess their quality, and continued to CAGE library production by using a robotic or a manual workflow, single molecule sequencing, and computational processing to generate frequencies of transcription initiation. Resulting data represents the consequence of transcriptional regulation in each analyzed state of mammalian cells. Non-overlapping peaks over the CAGE profiles, approximately 200,000 and 150,000 peaks for the human and mouse genomes, were identified and annotated to provide precise location of known promoters as well as novel ones, and to quantify their activities.

FANTOM5 CAGE profiles of human and mouse samples

KAUST Repository

Noguchi, Shuhei; Arakawa, Takahiro; Fukuda, Shiro; Furuno, Masaaki; Hasegawa, Akira; Hori, Fumi; Ishikawa-Kato, Sachi; Kaida, Kaoru; Kaiho, Ai; Kanamori-Katayama, Mutsumi; Kawashima, Tsugumi; Sakai, Mizuho; Simon, Christophe; Suzuki, Naoko; Tagami, Michihira; Watanabe, Shoko; Yoshida, Shigehiro; Arner, Peter; Axton, Richard A.; Babina, Magda; Baillie, J. Kenneth; Mummery, Christine L.; Barnett, Timothy C.; Beckhouse, Anthony G.; Blumenthal, Antje; Bodega, Beatrice; Bonetti, Alessandro; Briggs, James; Brombacher, Frank; Carlisle, Ailsa J.; Clevers, Hans C.; Davis, Carrie A.; Nakachi, Yutaka; Detmar, Michael; Dohi, Taeko; Edge, Albert S.B.; Edinger, Matthias; Ehrlund, Anna; Ekwall, Karl; Endoh, Mitsuhiro; Enomoto, Hideki; Eslami, Afsaneh; Fagiolini, Michela; Nakahara, Fumio; Fairbairn, Lynsey; Farach-Carson, Mary C.; Faulkner, Geoffrey J.; Ferrai, Carmelo; Fisher, Malcolm E.; Forrester, Lesley M.; Fujita, Rie; Furusawa, Jun-ichi; Geijtenbeek, Teunis B.; Gingeras, Thomas; Nakamura, Toshiyuki; Goldowitz, Daniel; Guhl, Sven; Guler, Reto; Gustincich, Stefano; Ha, Thomas J.; Hamaguchi, Masahide; Hara, Mitsuko; Hasegawa, Yuki; Herlyn, Meenhard; Heutink, Peter; Nakamura, Yukio; Hitchens, Kelly J.; Hume, David A.; Ikawa, Tomokatsu; Orlando, Valerio; Kai, Chieko; Kawamoto, Hiroshi; Kawamura, Yuki I.; Kempfle, Judith S.; Kenna, Tony J.; Kere, Juha; Nozaki, Tadasuke; Khachigian, Levon M.; Kitamura, Toshio; Klein, Sarah; Klinken, S. Peter; Knox, Alan J.; Kojima, Soichi; Koseki, Haruhiko; Koyasu, Shigeo; Lee, Weonju; Lennartsson, Andreas; Ogishima, Soichi; Mackay-sim, Alan; Mejhert, Niklas; Mizuno, Yosuke; Morikawa, Hiromasa; Morimoto, Mitsuru; Moro, Kazuyo; Morris, Kelly J.; Motohashi, Hozumi; Ohkura, Naganari; Ohno, Hiroshi; Ohshima, Mitsuhiro; Kojima, Miki; Okada-Hatakeyama, Mariko; Okazaki, Yasushi; Orlando, Valerio; Ovchinnikov, Dmitry A.; Passier, Robert; Patrikakis, Margaret; Pombo, Ana; Pradhan-Bhatt, Swati; Qin, Xian-Yang; Rehli, Michael; Kubosaki, Atsutaka; Rizzu, Patrizia; Roy, Sugata; Sajantila, Antti; Sakaguchi, Shimon; Sato, Hiroki; Satoh, Hironori; Savvi, Suzana; Saxena, Alka; Schmidl, Christian; Schneider, Claudio; Manabe, Ri-ichiroh; Schulze-Tanzil, Gundula G.; Schwegmann, Anita; Sheng, Guojun; Shin, Jay W.; Sugiyama, Daisuke; Sugiyama, Takaaki; Summers, Kim M.; Takahashi, Naoko; Takai, Jun; Tanaka, Hiroshi; Murata, Mitsuyoshi; Tatsukawa, Hideki; Tomoiu, Andru; Toyoda, Hiroo; van de Wetering, Marc; van den Berg, Linda M.; Verardo, Roberto; Vijayan, Dipti; Wells, Christine A.; Winteringham, Louise N.; Wolvetang, Ernst; Nagao-Sato, Sayaka; Yamaguchi, Yoko; Yamamoto, Masayuki; Yanagi-Mizuochi, Chiyo; Yoneda, Misako; Yonekura, Yohei; Zhang, Peter G.; Zucchelli, Silvia; Abugessaisa, Imad; Arner, Erik; Harshbarger, Jayson; Nakazato, Kenichi; Kondo, Atsushi; Lassmann, Timo; Lizio, Marina; Sahin, Serkan; Sengstag, Thierry; Severin, Jessica; Shimoji, Hisashi; Suzuki, Masanori; Suzuki, Harukazu; Kawai, Jun; Ninomiya, Noriko; Kondo, Naoto; Itoh, Masayoshi; Daub, Carsten O.; Kasukawa, Takeya; Kawaji, Hideya; Carninci, Piero; Forrest, Alistair R.R.; Hayashizaki, Yoshihide; Nishiyori-Sueki, Hiromi; Noma, Shohei; Saijyo, Eri; Saka, Akiko

2017-01-01

In the FANTOM5 project, transcription initiation events across the human and mouse genomes were mapped at a single base-pair resolution and their frequencies were monitored by CAGE (Cap Analysis of Gene Expression) coupled with single-molecule sequencing. Approximately three thousands of samples, consisting of a variety of primary cells, tissues, cell lines, and time series samples during cell activation and development, were subjected to a uniform pipeline of CAGE data production. The analysis pipeline started by measuring RNA extracts to assess their quality, and continued to CAGE library production by using a robotic or a manual workflow, single molecule sequencing, and computational processing to generate frequencies of transcription initiation. Resulting data represents the consequence of transcriptional regulation in each analyzed state of mammalian cells. Non-overlapping peaks over the CAGE profiles, approximately 200,000 and 150,000 peaks for the human and mouse genomes, were identified and annotated to provide precise location of known promoters as well as novel ones, and to quantify their activities.

Field cage studies and progressive evaluation of genetically-engineered mosquitoes.

Directory of Open Access Journals (Sweden)

Luca Facchinelli

Full Text Available A genetically-engineered strain of the dengue mosquito vector Aedes aegypti, designated OX3604C, was evaluated in large outdoor cage trials for its potential to improve dengue prevention efforts by inducing population suppression. OX3604C is engineered with a repressible genetic construct that causes a female-specific flightless phenotype. Wild-type females that mate with homozygous OX3604C males will not produce reproductive female offspring. Weekly introductions of OX3604C males eliminated all three targeted Ae. aegypti populations after 10-20 weeks in a previous laboratory cage experiment. As part of the phased, progressive evaluation of this technology, we carried out an assessment in large outdoor field enclosures in dengue endemic southern Mexico.OX3604C males were introduced weekly into field cages containing stable target populations, initially at 10:1 ratios. Statistically significant target population decreases were detected in 4 of 5 treatment cages after 17 weeks, but none of the treatment populations were eliminated. Mating competitiveness experiments, carried out to explore the discrepancy between lab and field cage results revealed a maximum mating disadvantage of up 59.1% for OX3604C males, which accounted for a significant part of the 97% fitness cost predicted by a mathematical model to be necessary to produce the field cage results.Our results indicate that OX3604C may not be effective in large-scale releases. A strain with the same transgene that is not encumbered by a large mating disadvantage, however, could have improved prospects for dengue prevention. Insights from large outdoor cage experiments may provide an important part of the progressive, stepwise evaluation of genetically-engineered mosquitoes.

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

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.

Pop hole passages and welfare in furnished cages for laying hens.

Science.gov (United States)

Wall, H; Tauson, R; Elwinger, K

2004-02-01

1. This study included two designs of furnished cages for 16 hens; H-cages divided into two apartments by a partition with pop holes in the middle of the cage, and fully open O-cages, without a partition. The hypothesis was that in this rather large group of birds the pop hole partition would benefit the birds by allowing them to avoid or escape from potential cannibals, feather-peckers or aggressive hens. All cages had two nests, two perches and one litter box. 2. A total of 10 cages (5 H and 5 O) were stocked with Lohmann Selected Leghorn (LSL) and 8 cages (4 H and 4 O) with Hy-Line W36. No birds were beak-trimmed. 3. Heterophil/lymphocyte (H/L) ratios, duration of tonic immobility (TI) and exterior appearance (scoring of plumage condition and wounds at comb or around cloaca) were used as indicators of well-being. Total mortality and deaths due to cannibalism were also recorded. 4. Visits to nests and passages through partition pop holes were studied in samples of 35 and 21 birds, respectively, using a technique based on passive integrated transponder (PIT) tags. 5. Cage design (H- vs O-cage) had no effect on the welfare traits chosen. 6. Hy-Line birds showed higher H/L ratios, longer duration of TI and better plumage condition than LSL birds. These differences are discussed in terms of stress thresholds and copying strategies. 7. On days when a hen made visits to nests, the visiting frequency was 1.4 and the total time in the nest was 41 min on average. Hens made use of the pop hole passages between 1 and 8 times per hen and day. 8. Overall low levels of aggression, lack of injuries or deaths due to cannibalism, and plumage condition indicating moderate feather pecking, together imply a low need to escape. The pop holes were used frequently and birds distributed well between compartments showing that the system worked well. However, at this group size there was no evidence in the measured traits that H-cages provided a better housing environment.

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

A Squirrel Cage Type Electric Motor Rotor Assembly.

Science.gov (United States)

1996-09-05

cage motor, but also provides efficiencies approaching those of permanent magnet motors . With the above and other objects in view, as will...and active motor life relative to known permanent magnet motors . Referring to FIG. 4, there is illustrated an alternative embodiment in which...part the.known advantages of a squirrel cage motor, and further provides improved efficiencies approaching those of permanent magnet motors . It is to

48 CFR 252.204-7001 - Commercial and Government Entity (CAGE) code reporting.

Science.gov (United States)

2010-10-01

... Entity (CAGE) code reporting. 252.204-7001 Section 252.204-7001 Federal Acquisition Regulations System... Entity (CAGE) Code Reporting (AUG 1999) (a) The offeror is requested to enter its CAGE code on its offer... AND CONTRACT CLAUSES Text of Provisions And Clauses 252.204-7001 Commercial and Government Entity...

RBS and SEM analysis of the nickel-fullerene hybrid systems

Czech Academy of Sciences Publication Activity Database

Vacík, Jiří; Naramoto, J.; Narumi, K.; Yamanoto, S.; Abe, J.

2003-01-01

Roč. 206, - (2003), s. 395-398 ISSN 0168-583X Institutional research plan: CEZ:AV0Z1048901 Keywords : nicke-fullerene hybrid Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.041, year: 2003

Encapsulation of cobalt nanoparticles in cross-linked-polymer cages

Energy Technology Data Exchange (ETDEWEB)

Hatamie, Shadie [Department of Electronic-Science, Fergusson College, Pune 411 004 (India); Dhole, S.D. [Department of Physics, University of Pune, Pune 411 007 (India); Ding, J. [Department of Materials Science and Engineering, National University of Singapore, 7, Engineering Drive 1, Singapore 117574 (Singapore); Kale, S.N. [Department of Electronic-Science, Fergusson College, Pune 411 004 (India)], E-mail: sangeetakale2004@gmail.com

2009-07-15

Nanoparticles embedded in polymeric cages give rise to interesting applications ranging from nanocatalysis to drug-delivery systems. In this context, we report on synthesis of cobalt (Co) nanoparticles trapped in polyvinyl alcohol (PVA) matrix to yield self-supporting magnetic films in PVA slime. A 20 nm, Co formed in FCC geometry encapsulated with a weak citrate coat when caged in PVA matrix exhibited persistence of magnetism and good radio-frequency response. Cross-linking of PVA chains to form cage-like structures to arrest Co nanoparticles therein, is believed to be the reason for oxide-free nature of Co, promising applications in biomedicine as well as in radio-frequency shielding.

An endohedral fullerene-based nuclear spin quantum computer

International Nuclear Information System (INIS)

Ju Chenyong; Suter, Dieter; Du Jiangfeng

2011-01-01

We propose a new scalable quantum computer architecture based on endohedral fullerene molecules. Qubits are encoded in the nuclear spins of the endohedral atoms, which posses even longer coherence times than the electron spins which are used as the qubits in previous proposals. To address the individual qubits, we use the hyperfine interaction, which distinguishes two modes (active and passive) of the nuclear spin. Two-qubit quantum gates are effectively implemented by employing the electronic dipolar interaction between adjacent molecules. The electron spins also assist in the qubit initialization and readout. Our architecture should be significantly easier to implement than earlier proposals for spin-based quantum computers, such as the concept of Kane [B.E. Kane, Nature 393 (1998) 133]. - Research highlights: → We propose an endohedral fullerene-based scalable quantum computer architecture. → Qubits are encoded on nuclear spins, while electron spins serve as auxiliaries. → Nuclear spins are individually addressed using the hyperfine interaction. → Two-qubit gates are implemented through the medium of electron spins.

Solution-processed, molecular photovoltaics that exploit hole transfer from non-fullerene, n-type materials

KAUST Repository

Douglas, Jessica D.

2014-05-12

Solution-processed organic photovoltaic devices containing p-type and non-fullerene n-type small molecules obtain power conversion efficiencies as high as 2.4%. The optoelectronic properties of the n-type material BT(TTI-n12)2 allow these devices to display high open-circuit voltages (>0.85 V) and generate significant charge carriers through hole transfer in addition to the electron-transfer pathway, which is common in fullerene-based devices. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Charge transfer complex states in diketopyrrolopyrrole polymers and fullerene blends: Implications for organic solar cell efficiency

Science.gov (United States)

Moghe, D.; Yu, P.; Kanimozhi, C.; Patil, S.; Guha, S.

2011-12-01

The spectral photocurrent characteristics of two donor-acceptor diketopyrrolopyrrole (DPP)-based copolymers (PDPP-BBT and TDPP-BBT) blended with a fullerene derivative [6,6]-phenyl C61-butyric acid methyl ester (PCBM) were studied using Fourier-transform photocurrent spectroscopy (FTPS) and monochromatic photocurrent (PC) method. PDPP-BBT:PCBM shows the onset of the lowest charge transfer complex (CTC) state at 1.42 eV, whereas TDPP-BBT:PCBM shows no evidence of the formation of a midgap CTC state. The FTPS and PC spectra of P3HT:PCBM are also compared. The larger singlet state energy difference of TDPP-BBT and PCBM compared to PDPP-BBT/P3HT and PCBM obliterates the formation of a midgap CTC state resulting in an enhanced photovoltaic efficiency over PDPP-BBT:PCBM.

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.

Factors Governing Intercalation of Fullerenes and Other Small Molecules Between the Side Chains of Semiconducting Polymers Used in Solar Cells

KAUST Repository

Miller, Nichole Cates

2012-08-22

While recent reports have established signifi cant miscibility in polymer:fullerene blends used in organic solar cells, little is actually known about why polymers and fullerenes mix and how their mixing can be controlled. Here, X-ray diffraction (XRD), differential scanning calorimetry (DSC), and molecular simulations are used to study mixing in a variety of polymer:molecule blends by systematically varying the polymer and smallmolecule properties. It is found that a variety of polymer:fullerene blends mix by forming bimolecular crystals provided there is suffi cient space between the polymer side chains to accommodate a fullerene. Polymer:tetrafl uoro-tetracyanoquinodimethane (F4-TCNQ) bimolecular crystals were also observed, although bimolecular crystals did not form in the other studied polymer:nonfullerene blends, including those with both conjugated and non-conjugated small molecules. DSC and molecular simulations demonstrate that strong polymer-fullerene interactions can exist, and the calculations point to van der Waals interactions as a signifi cant driving force for molecular mixing. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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.)

Comparison of Expandable and Fixed Interbody Cages in a Human Cadaver Corpectomy Model: Fatigue Characteristics.