Biomaterials-based electronics: polymers and interfaces for biology and medicine.

Science.gov (United States)

Muskovich, Meredith; Bettinger, Christopher J

2012-05-01

Advanced polymeric biomaterials continue to serve as a cornerstone for new medical technologies and therapies. The vast majority of these materials, both natural and synthetic, interact with biological matter in the absence of direct electronic communication. However, biological systems have evolved to synthesize and utilize naturally-derived materials for the generation and modulation of electrical potentials, voltage gradients, and ion flows. Bioelectric phenomena can be translated into potent signaling cues for intra- and inter-cellular communication. These cues can serve as a gateway to link synthetic devices with biological systems. This progress report will provide an update on advances in the application of electronically active biomaterials for use in organic electronics and bio-interfaces. Specific focus will be granted to covering technologies where natural and synthetic biological materials serve as integral components such as thin film electronics, in vitro cell culture models, and implantable medical devices. Future perspectives and emerging challenges will also be highlighted. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Processing scarce biological samples for light and transmission electron microscopy

Directory of Open Access Journals (Sweden)

P Taupin

2008-06-01

Full Text Available Light microscopy (LM and transmission electron microscopy (TEM aim at understanding the relationship structure-function. With advances in biology, isolation and purification of scarce populations of cells or subcellular structures may not lead to enough biological material, for processing for LM and TEM. A protocol for preparation of scarce biological samples is presented. It is based on pre-embedding the biological samples, suspensions or pellets, in bovine serum albumin (BSA and bis-acrylamide (BA, cross-linked and polymerized. This preparation provides a simple and reproducible technique to process biological materials, present in limited quantities that can not be amplified, for light and transmission electron microscopy.

Insight into Biological Apatite: Physiochemical Properties and Preparation Approaches

Directory of Open Access Journals (Sweden)

Quan Liu

2013-01-01

Full Text Available Biological apatite is an inorganic calcium phosphate salt in apatite form and nano size with a biological derivation. It is also the main inorganic component of biological hard tissues such as bones and teeth of vertebrates. Consequently, biological apatite has a wide application in dentistry and orthopedics by using as dental fillers and bone substitutes for bone reconstruction and regeneration. Given this, it is of great significance to obtain a comprehensive understanding of its physiochemical and biological properties. However, upon the previous studies, inconsistent and inadequate data of such basic properties as the morphology, crystal size, chemical compositions, and solubility of biological apatite were reported. This may be ascribed to the differences in the source of raw materials that biological apatite are made from, as well as the effect of the preparation approaches. Hence, this paper is to provide some insights rather than a thorough review of the physiochemical properties as well as the advantages and drawbacks of various preparation methods of biological apatite.

Approaching an experimental electron density model of the biologically active trans -epoxysuccinyl amide group-Substituent effects vs. crystal packing

Energy Technology Data Exchange (ETDEWEB)

Shi, Ming W.; Stewart, Scott G.; Sobolev, Alexandre N.; Dittrich, Birger; Schirmeister, Tanja; Luger, Peter; Hesse, Malte; Chen, Yu-Sheng; Spackman, Peter R.; Spackman, Mark A.; Grabowsky, Simon (Heinrich-Heine); (Freie); (UC); (Bremen); (JG-UM); (UWA)

2017-01-24

The trans-epoxysuccinyl amide group as a biologically active moiety in cysteine protease inhibitors such as loxistatin acid E64c has been used as a benchmark system for theoretical studies of environmental effects on the electron density of small active ingredients in relation to their biological activity. Here, the synthesis and the electronic properties of the smallest possible active site model compound are reported to close the gap between the unknown experimental electron density of trans-epoxysuccinyl amides and the well-known function of related drugs. Intramolecular substituent effects are separated from intermolecular crystal packing effects on the electron density, which allows us to predict the conditions under which an experimental electron density investigation on trans-epoxysuccinyl amides will be possible. In this context, the special importance of the carboxylic acid function in the model compound for both crystal packing and biological activity is revealed through the novel tool of model energy analysis.

Advances in cryo-electron tomography for biology and medicine.

Science.gov (United States)

Koning, Roman I; Koster, Abraham J; Sharp, Thomas H

2018-05-01

Cryo-electron tomography (CET) utilizes a combination of specimen cryo-fixation and multi-angle electron microscopy imaging to produce three-dimensional (3D) volume reconstructions of native-state macromolecular and subcellular biological structures with nanometer-scale resolution. In recent years, cryo-electron microscopy (cryoEM) has experienced a dramatic increase in the attainable resolution of 3D reconstructions, resulting from technical improvements of electron microscopes, improved detector sensitivity, the implementation of phase plates, automated data acquisition schemes, and improved image reconstruction software and hardware. These developments also greatly increased the usability and applicability of CET as a diagnostic and research tool, which is now enabling structural biologists to determine the structure of proteins in their native cellular environment to sub-nanometer resolution. These recent technical developments have stimulated us to update on our previous review (Koning, R.I., Koster, A.J., 2009. Cryo-electron tomography in biology and medicine. Ann Anat 191, 427-445) in which we described the fundamentals of CET. In this follow-up, we extend this basic description in order to explain the aforementioned recent advances, and describe related 3D techniques that can be applied to the anatomy of biological systems that are relevant for medicine. Copyright © 2018 Elsevier GmbH. All rights reserved.

Physico-chemical properties and biological effects of diesel and biomass particles

KAUST Repository

Longhin, Eleonora

2016-05-15

© 2016 Elsevier Ltd. Diesel combustion and solid biomass burning are the major sources of ultrafine particles (UFP) in urbanized areas. Cardiovascular and pulmonary diseases, including lung cancer, are possible outcomes of combustion particles exposure, but differences in particles properties seem to influence their biological effects.Here the physico-chemical properties and biological effects of diesel and biomass particles, produced under controlled laboratory conditions, have been characterized. Diesel UFP were sampled from a Euro 4 light duty vehicle without DPF fuelled by commercial diesel and run over a chassis dyno. Biomass UFP were collected from a modern automatic 25 kW boiler propelled by prime quality spruce pellet. Transmission electron microscopy (TEM) and scanning electron microscopy (SEM) images of both diesel and biomass samples showed aggregates of soot particles, but in biomass samples ash particles were also present. Chemical characterization showed that metals and PAHs total content was higher in diesel samples compared to biomass ones.Human bronchial epithelial (HBEC3) cells were exposed to particles for up to 2 weeks. Changes in the expression of genes involved in xenobiotic metabolism were observed after exposure to both UFP already after 24 h. However, only diesel particles modulated the expression of genes involved in inflammation, oxidative stress and epithelial-to-mesenchymal transition (EMT), increased the release of inflammatory mediators and caused phenotypical alterations, mostly after two weeks of exposure.These results show that diesel UFP affected cellular processes involved in lung and cardiovascular diseases and cancer. Biomass particles exerted low biological activity compared to diesel UFP. This evidence emphasizes that the study of different emission sources contribution to ambient PM toxicity may have a fundamental role in the development of more effective strategies for air quality improvement.

Properties of electronic emissions of semiconductors III-IV in a status of negative electron affinity

International Nuclear Information System (INIS)

Piaget, Claude

1977-01-01

This research thesis reports the use of various properties (electron emission, photo emission, secondary electron emission) to highlight the relationships between various solid properties (optical, electronic, structural properties), surfaces (clean or covered with adsorbates such as caesium and oxygen) and emission properties (quantum efficiency, energy distribution, and so on). The first part addresses applications, performance, physical properties and technological processes, and also problems related to the physics and chemistry of surfaces and adsorption layers. The second part reports a study of the main electron transport properties in emitters displaying a negative electron affinity, for example GaP. Some aspects of electron excitation by ultra-violet radiations and high energy electrons are studied from UV photo-emission properties and secondary electron emission. Then GaAs and similar pseudo-binary compounds are studied

Electron Transfer in Chemistry and Biology - The Primary Events in ...

Indian Academy of Sciences (India)

transfers, occurs in a cascade in many biological processes, including photosynthesis. ... the model reactions of photosynthetic ... biological relevance. GENERAL I ARTICLE of electrons, respectively. This has entirely changed the earlier framework of interpreting reactions in chemistry and biology. This shift in emphasis ...

Ultrafast electron microscopy in materials science, biology, and chemistry

International Nuclear Information System (INIS)

King, Wayne E.; Campbell, Geoffrey H.; Frank, Alan; Reed, Bryan; Schmerge, John F.; Siwick, Bradley J.; Stuart, Brent C.; Weber, Peter M.

2005-01-01

The use of pump-probe experiments to study complex transient events has been an area of significant interest in materials science, biology, and chemistry. While the emphasis has been on laser pump with laser probe and laser pump with x-ray probe experiments, there is a significant and growing interest in using electrons as probes. Early experiments used electrons for gas-phase diffraction of photostimulated chemical reactions. More recently, scientists are beginning to explore phenomena in the solid state such as phase transformations, twinning, solid-state chemical reactions, radiation damage, and shock propagation. This review focuses on the emerging area of ultrafast electron microscopy (UEM), which comprises ultrafast electron diffraction (UED) and dynamic transmission electron microscopy (DTEM). The topics that are treated include the following: (1) The physics of electrons as an ultrafast probe. This encompasses the propagation dynamics of the electrons (space-charge effect, Child's law, Boersch effect) and extends to relativistic effects. (2) The anatomy of UED and DTEM instruments. This includes discussions of the photoactivated electron gun (also known as photogun or photoelectron gun) at conventional energies (60-200 keV) and extends to MeV beams generated by rf guns. Another critical aspect of the systems is the electron detector. Charge-coupled device cameras and microchannel-plate-based cameras are compared and contrasted. The effect of various physical phenomena on detective quantum efficiency is discussed. (3) Practical aspects of operation. This includes determination of time zero, measurement of pulse-length, and strategies for pulse compression. (4) Current and potential applications in materials science, biology, and chemistry. UEM has the potential to make a significant impact in future science and technology. Understanding of reaction pathways of complex transient phenomena in materials science, biology, and chemistry will provide fundamental

Advancing Small Satellite Electronics Heritage for Microfluidic Biological Experiments

Science.gov (United States)

White, Bruce; Mazmanian, Edward; Tapio, Eric

2016-01-01

DLR's Eu:CROPIS (Euglena and Combined Regenerative Organic-Food Production in Space) mission, launching in 2017, will carry multiple biological payloads into a sun-synchronous orbit, including NASA Ames' PowerCell experiment. PowerCell will attempt to characterize the viability of synthetic biology at micro-g, Lunar, and Martian gravity levels. PowerCell experiment requirements demand an electronic system similar to previous microfluidic biology payloads, but with an expanded feature set. As such, the system was based on PharmaSat (Diaz-Aguado et al. 2009), a previous successful biology payload from NASA Ames, and improved upon. Newer, more miniaturized electronics allow for greater capability with a lower part count and smaller size. Two identical PowerCell enclosures will fly. Each enclosure contains two separate and identical experiments with a 48-segment optical density measurement system, grow light system, microfluidic system for nutrient delivery and waste flushing, plus thermal control and environmental sensing/housekeeping including temperature, pressure, humidity, and acceleration. Electronics consist of a single Master PCB that interfaces to the spacecraft bus and regulates power and communication, plus LED, Detector, and Valve Manifold PCBs for each experiment. To facilitate ease of reuse on future missions, experiment electronics were designed to be compatible with a standard 3U small sat form factor and power bus, or to interface with a Master power/comm PCB for use in a larger satellite as in the case of PowerCell's flight on Eu:CROPIS.

Electron Bifurcation: Thermodynamics and Kinetics of Two-Electron Brokering in Biological Redox Chemistry

Energy Technology Data Exchange (ETDEWEB)

Zhang, Peng; Yuly, Jonathon L.; Lubner, Carolyn E. [National Renewable Energy Laboratory, Golden, Colorado 80401, United States; Mulder, David W. [National Renewable Energy Laboratory, Golden, Colorado 80401, United States; King, Paul W. [National Renewable Energy Laboratory, Golden, Colorado 80401, United States; Peters, John W. [Institute; Beratan, David N. [Department

2017-08-23

How can proteins drive two electrons from a redox active donor onto two acceptors at very different potentials and distances? And how can this transaction be conducted without dissipating very much energy or violating the laws of thermodynamics? Nature appears to have addressed these challenges by coupling thermodynamically uphill and downhill electron transfer reactions, using two-electron donor cofactors that have very different potentials for the removal of the first and second electron. Although electron bifurcation is carried out with near perfection from the standpoint of energy conservation and electron delivery yields, it is a biological energy transduction paradigm that has only come into focus recently. This Account provides an exegesis of the biophysical principles that underpin electron bifurcation.

Structure, reactivity, and biological properties of hidantoines

International Nuclear Information System (INIS)

Oliveira, Silvania Maria de; Silva, Joao Bosco Paraiso da; Hernandes, Marcelo Zaldini; Lima, Maria do Carmo Alves de; Galdino, Suely Lins; Pitta, Ivan da Rocha

2008-01-01

Hydantoin (imidazolidine-2,4-dione) is a 2,4-diketotetrahydroimidazole discovered by Baeyer in 1861. Thiohydantoins and derivatives were prepared, having chemical properties similar to the corresponding carbonyl compounds. Some biological activities (antimicrobial, anticonvulsant, schistosomicidal) are attributed to the chemical reactivity and consequent affinity of hydantoinic rings towards biomacromolecules. Therefore, knowledge about the chemistry of hydantoins has increased enormously. In this review, we present important aspects such as reactivity of hydantoins, acidity of hydantoins, spectroscopy and crystallographic properties, and biological activities of hydantoin and its derivatives. (author)

Methanol as electron donor for thermophilic biological sulfate and sulfite reduction

OpenAIRE

Weijma, J.

2000-01-01

Sulfur oxyanions (e.g. sulfate, sulfite) can be removed from aqueous waste- and process streams by biological reduction with a suitable electron donor to sulfide, followed by partial chemical or biological oxidation of sulfide to elemental sulfur. The aim of the research described in this thesis was to make this biological process more broadly applicable for desulfurization of flue-gases and ground- and wastewaters by using the cheap chemical methanol as electron donor for the reduct...

Biological properties of water-soluble phosphorhydrazone dendrimers

Directory of Open Access Journals (Sweden)

Anne-Marie Caminade

2013-01-01

Full Text Available Dendrimers are hyperbranched and perfectly defined macromolecules, constituted of branches emanating from a central core in an iterative fashion. Phosphorhydrazone dendrimers constitute a special family of dendrimers, possessing one phosphorus atom at each branching point. The internal structure of these dendrimers is hydrophobic, but hydrophilic terminal groups can induce the solubility of the whole structure in water. Indeed, the properties of these compounds are mainly driven by the type of terminal groups their bear; this is especially true for the biological properties. For instance, positively charged terminal groups are efficient for transfection experiments, as drug carriers, as anti-prion agents, and as inhibitor of the aggregation of Alzheimer's peptides, whereas negatively charged dendrimers have anti-HIV properties and can influence the human immune system, leading to anti-inflammatory properties usable against rheumatoid arthritis. This review will give the most representative examples of the biological properties of water-soluble phosphorhydrazone dendrimers, organized depending on the type of terminal groups they bear.

Effect of calcium hydroxide on mechanical strength and biological properties of bioactive glass.

Science.gov (United States)

Shah, Asma Tufail; Batool, Madeeha; Chaudhry, Aqif Anwar; Iqbal, Farasat; Javaid, Ayesha; Zahid, Saba; Ilyas, Kanwal; Bin Qasim, Saad; Khan, Ather Farooq; Khan, Abdul Samad; Ur Rehman, Ihtesham

2016-08-01

In this manuscript for the first time calcium hydroxide (Ca(OH)2) has been used for preparation of bioactive glass (BG-2) by co-precipitation method and compared with glass prepared using calcium nitrate tetrahydrate Ca(NO3)2·4H2O (BG-1), which is a conventional source of calcium. The new source positively affected physical, biological and mechanical properties of BG-2. The glasses were characterized by Fourier transform infrared (FTIR), X-Ray Diffractometer (XRD), Scanning Electron Microscopy (SEM), Thermogravimetric Analysis/Differential Scanning Calorimetry (TGA-DSC), BET surface area analysis and Knoop hardness. The results showed that BG-2 possessed relatively larger surface properties (100m(2)g(-1) surface area) as compared to BG-1 (78m(2)g(-1)), spherical morphology and crystalline phases (wollastonite and apatite) after sintering at lower than conventional temperature. These properties contribute critical role in both mechanical and biological properties of glasses. The Knoop hardness measurements revealed that BG-2 possessed much better hardness (0.43±0.06GPa at 680°C and 2.16±0.46GPa at 980°C) than BG-1 (0.24±0.01 at 680°C and 0.57±0.07GPA at 980°C) under same conditions. Alamar blue Assay and confocal microscopy revealed that BG-2 exhibited better attachment and proliferation of MG63 cells. Based on the improved biological properties of BG-2 as a consequent of novel calcium source selection, BG-2 is proposed as a bioactive ceramic for hard tissue repair and regeneration applications. Copyright © 2016 Elsevier Ltd. All rights reserved.

Quasiparticle properties of a coupled quantum-wire electron-phonon system

DEFF Research Database (Denmark)

Hwang, E. H.; Hu, Ben Yu-Kuang; Sarma, S. Das

1996-01-01

We study leading-order many-body effects of longitudinal-optical phonons on electronic properties of one-dimensional quantum-wire systems. We calculate the quasiparticle properties of a weakly polar one-dimensional electron gas in the presence of both electron-phonon and electron-electron interac......We study leading-order many-body effects of longitudinal-optical phonons on electronic properties of one-dimensional quantum-wire systems. We calculate the quasiparticle properties of a weakly polar one-dimensional electron gas in the presence of both electron-phonon and electron......-electron interactions, The leading-order dynamical screening approximation (GW approximation) is used to obtain the electron self-energy, the quasiparticle spectral function, and the quasiparticle damping rate in our calculation by treating electrons and phonons on an equal footing. Our theory includes effects (within...... theoretical results for quasiparticle properties....

Developmental Origins of Biological Explanations: The case of infants' internal property bias.

Science.gov (United States)

Taborda-Osorio, Hernando; Cheries, Erik W

2017-10-01

People's explanations about the biological world are heavily biased toward internal, non-obvious properties. Adults and children as young as 5 years of age find internal properties more causally central than external features for explaining general biological processes and category membership. In this paper, we describe how this 'internal property bias' may be grounded in two different developmental precursors observed in studies with infants: (1) an early understanding of biological agency that is apparent in infants' reasoning about animals, and (2) the acquisition of kind-based representations that distinguish between essential and accidental properties, spanning from animals to artifacts. We argue that these precursors may support the progressive construction of the notion of biological kinds and explanations during childhood. Shortly after their first year of life, infants seem to represent the internal properties of animates as more central and identity-determining that external properties. Over time, this skeletal notion of biological kinds is integrated into diverse explanations about kind membership and biological processes, with an increasingly better understanding of the causal role of internal properties.

Damage-free vibrational spectroscopy of biological materials in the electron microscope.

Science.gov (United States)

Rez, Peter; Aoki, Toshihiro; March, Katia; Gur, Dvir; Krivanek, Ondrej L; Dellby, Niklas; Lovejoy, Tracy C; Wolf, Sharon G; Cohen, Hagai

2016-03-10

Vibrational spectroscopy in the electron microscope would be transformative in the study of biological samples, provided that radiation damage could be prevented. However, electron beams typically create high-energy excitations that severely accelerate sample degradation. Here this major difficulty is overcome using an 'aloof' electron beam, positioned tens of nanometres away from the sample: high-energy excitations are suppressed, while vibrational modes of energies electron energy loss spectra from biogenic guanine crystals in their native state, resolving their characteristic C-H, N-H and C=O vibrational signatures with no observable radiation damage. The technique opens up the possibility of non-damaging compositional analyses of organic functional groups, including non-crystalline biological materials, at a spatial resolution of ∼10 nm, simultaneously combined with imaging in the electron microscope.

A national facility for biological cryo-electron microscopy

International Nuclear Information System (INIS)

Saibil, Helen R.; Grünewald, Kay; Stuart, David I.

2015-01-01

This review provides a brief update on the use of cryo-electron microscopy for integrated structural biology, along with an overview of the plans for the UK national facility for electron microscopy being built at the Diamond synchrotron. Three-dimensional electron microscopy is an enormously powerful tool for structural biologists. It is now able to provide an understanding of the molecular machinery of cells, disease processes and the actions of pathogenic organisms from atomic detail through to the cellular context. However, cutting-edge research in this field requires very substantial resources for equipment, infrastructure and expertise. Here, a brief overview is provided of the plans for a UK national three-dimensional electron-microscopy facility for integrated structural biology to enable internationally leading research on the machinery of life. State-of-the-art equipment operated with expert support will be provided, optimized for both atomic-level single-particle analysis of purified macromolecules and complexes and for tomography of cell sections. The access to and organization of the facility will be modelled on the highly successful macromolecular crystallography (MX) synchrotron beamlines, and will be embedded at the Diamond Light Source, facilitating the development of user-friendly workflows providing near-real-time experimental feedback

Electronic and conformational properties of 2,3-benzodiazepine derivates

International Nuclear Information System (INIS)

Pelaggi, M.; Girlanda, R.; Chimirri, A.; Gitto, R.

1996-01-01

The molecular geometric and electronic structures of 2,3-benzodiazepine derivates have been studied by means of the MNDO-PM3 method. A number of electronic properties have been computed and examined in order to find indication of the role of the electronic characteristics of the different molecules and their pharmacological properties. Theoretical data indicate that both electronic and structural properties appear responsible for the varying degree of anticonvulsant activity exhibited by compounds 1-4

Electronic and conformational properties of 2,3-benzodiazepine derivates

Energy Technology Data Exchange (ETDEWEB)

Pelaggi, M.; Girlanda, R. [Messina Univ. (Italy). Dip. di Fisica della Materia e Fisica dell`Ambiente; Chimirri, A.; Gitto, R. [Messina Univ. (Italy). Dip. Farmaco-Chimico

1996-04-01

The molecular geometric and electronic structures of 2,3-benzodiazepine derivates have been studied by means of the MNDO-PM3 method. A number of electronic properties have been computed and examined in order to find indication of the role of the electronic characteristics of the different molecules and their pharmacological properties. Theoretical data indicate that both electronic and structural properties appear responsible for the varying degree of anticonvulsant activity exhibited by compounds 1-4.

Atomic structures and electronic properties of phosphorene grain boundaries

International Nuclear Information System (INIS)

Guo, Yu; Zhou, Si; Bai, Yizhen; Zhao, Jijun; Zhang, Junfeng

2016-01-01

Grain boundary (GB) is one main type of defects in two-dimensional (2D) crystals, and has significant impact on the physical properties of 2D materials. Phosphorene, a recently synthesized 2D semiconductor, possesses a puckered honeycomb lattice and outstanding electronic properties. It is very interesting to know the possible GBs present in this novel material, and how their properties differ from those in the other 2D materials. Based on first-principles calculations, we explore the atomic structure, thermodynamic stability, and electronic properties of phosphorene GBs. A total of 19 GBs are predicted and found to be energetically stable with formation energies much lower than those in graphene. These GBs do not severely affect the electronic properties of phosphorene: the band gap of perfect phosphorene is preserved, and the electron mobilities are only moderately reduced in these defective systems. Our theoretical results provide vital guidance for experimental tailoring the electronic properties of phosphorene as well as the device applications using phosphorene materials. (paper)

Electronic properties of pristine and modified single-walled carbon nanotubes

International Nuclear Information System (INIS)

Kharlamova, M V

2013-01-01

The current status of research on the electronic properties of filled single-walled carbon nanotubes (SWCNTs) is reviewed. SWCNT atomic structure and electronic properties are described, and their correlation is discussed. Methods for modifying the electronic properties of SWCNTs are considered. SWCNT filling materials are systematized. Experimental and theoretical data on the electronic properties of filled SWCNTs are analyzed. Possible application areas for filled SWCNTs are explored. (reviews of topical problems)

Biological applications of phase-contrast electron microscopy.

Science.gov (United States)

Nagayama, Kuniaki

2014-01-01

Here, I review the principles and applications of phase-contrast electron microscopy using phase plates. First, I develop the principle of phase contrast based on a minimal model of microscopy, introducing a double Fourier-transform process to mathematically formulate the image formation. Next, I explain four phase-contrast (PC) schemes, defocus PC, Zernike PC, Hilbert differential contrast, and schlieren optics, as image-filtering processes in the context of the minimal model, with particular emphases on the Zernike PC and corresponding Zernike phase plates. Finally, I review applications of Zernike PC cryo-electron microscopy to biological systems such as protein molecules, virus particles, and cells, including single-particle analysis to delineate three-dimensional (3D) structures of protein and virus particles and cryo-electron tomography to reconstruct 3D images of complex protein systems and cells.

Electron relaxation properties of Ar magnetron plasmas

Science.gov (United States)

Xinjing, CAI; Xinxin, WANG; Xiaobing, ZOU

2018-03-01

An understanding of electron relaxation properties in plasmas is of importance in the application of magnetrons. An improved multi-term approximation of the Boltzmann equation is employed to study electron transport and relaxation properties in plasmas. Elastic, inelastic and nonconservative collisions between electrons and neutral particles are considered. The expressions for the transport coefficients are obtained using the expansion coefficients and the collision operator term. Numerical solutions of the matrix equations for the expansion coefficients are also investigated. Benchmark calculations of the Reid model are presented to demonstrate the accuracy of the improved multi-term approximation. It is shown that the two-term approximation is generally not accurate enough and the magnetic fields can reduce the anisotropy of the velocity distribution function. The electron relaxation properties of Ar plasmas in magnetrons for various magnetic fields are studied. It is demonstrated that the energy parameters change more slowly than the momentum parameters.

Transmission electron microscopy in molecular structural biology: A historical survey.

Science.gov (United States)

Harris, J Robin

2015-09-01

In this personal, historic account of macromolecular transmission electron microscopy (TEM), published data from the 1940s through to recent times is surveyed, within the context of the remarkable progress that has been achieved during this time period. The evolution of present day molecular structural biology is described in relation to the associated biological disciplines. The contribution of numerous electron microscope pioneers to the development of the subject is discussed. The principal techniques for TEM specimen preparation, thin sectioning, metal shadowing, negative staining and plunge-freezing (vitrification) of thin aqueous samples are described, with a selection of published images to emphasise the virtues of each method. The development of digital image analysis and 3D reconstruction is described in detail as applied to electron crystallography and reconstructions from helical structures, 2D membrane crystals as well as single particle 3D reconstruction of icosahedral viruses and macromolecules. The on-going development of new software, algorithms and approaches is highlighted before specific examples of the historical progress of the structural biology of proteins and viruses are presented. Copyright © 2014 Elsevier Inc. All rights reserved.

Electron Bifurcation: Thermodynamics and Kinetics of Two-Electron Brokering in Biological Redox Chemistry.

Science.gov (United States)

Zhang, Peng; Yuly, Jonathon L; Lubner, Carolyn E; Mulder, David W; King, Paul W; Peters, John W; Beratan, David N

2017-09-19

How can proteins drive two electrons from a redox active donor onto two acceptors at very different potentials and distances? And how can this transaction be conducted without dissipating very much energy or violating the laws of thermodynamics? Nature appears to have addressed these challenges by coupling thermodynamically uphill and downhill electron transfer reactions, using two-electron donor cofactors that have very different potentials for the removal of the first and second electron. Although electron bifurcation is carried out with near perfection from the standpoint of energy conservation and electron delivery yields, it is a biological energy transduction paradigm that has only come into focus recently. This Account provides an exegesis of the biophysical principles that underpin electron bifurcation. Remarkably, bifurcating electron transfer (ET) proteins typically send one electron uphill and one electron downhill by similar energies, such that the overall reaction is spontaneous, but not profligate. Electron bifurcation in the NADH-dependent reduced ferredoxin: NADP + oxidoreductase I (Nfn) is explored in detail here. Recent experimental progress in understanding the structure and function of Nfn allows us to dissect its workings in the framework of modern ET theory. The first electron that leaves the two-electron donor flavin (L-FAD) executes a positive free energy "uphill" reaction, and the departure of this electron switches on a second thermodynamically spontaneous ET reaction from the flavin along a second pathway that moves electrons in the opposite direction and at a very different potential. The singly reduced ET products formed from the bifurcating flavin are more than two nanometers distant from each other. In Nfn, the second electron to leave the flavin is much more reducing than the first: the potentials are said to be "crossed." The eventually reduced cofactors, NADH and ferredoxin in the case of Nfn, perform crucial downstream redox

Shape-dependent electronic properties of blue phosphorene nano-flakes

Energy Technology Data Exchange (ETDEWEB)

Bhatia, Pradeep; Swaroop, Ram; Kumar, Ashok, E-mail: ashok@cup.ac.in [Center for Physical Sciences, School of Basic and Applied Sciences, Central University of Punjab, Bathinda-151001 (India)

2016-05-06

In recent year’s considerable attention has been given to the first principles method for modifying and controlling electronic properties of nano-materials. We performed DFT-based calculations on the electronic properties of zigzag-edged nano-flakes of blue phosphorene with three possible shapes namely rectangular, triangular and hexagonal. We observed that HOMO-LUMO gap of zigzag phosphorene nano-flakes with different shapes is ∼2.9 eV with H-passivations and ∼0.7 – 1.2 eV in pristine cases. Electronic properties of blue phosphorene nano-flakes show the strong dependence on their shape. We observed that distributions of molecular orbitals were strongly affected by the different shapes. Zigzag edged considered nanostructures are non-magnetic and semiconducting in nature. The shape dependent electronic properties may find applications in tunable nano-electronics.

Layered Black Phosphorus: Strongly Anisotropic Magnetic, Electronic, and Electron-Transfer Properties.

Science.gov (United States)

Sofer, Zdeněk; Sedmidubský, David; Huber, Štěpán; Luxa, Jan; Bouša, Daniel; Boothroyd, Chris; Pumera, Martin

2016-03-01

Layered elemental materials, such as black phosphorus, exhibit unique properties originating from their highly anisotropic layered structure. The results presented herein demonstrate an anomalous anisotropy for the electrical, magnetic, and electrochemical properties of black phosphorus. It is shown that heterogeneous electron transfer from black phosphorus to outer- and inner-sphere molecular probes is highly anisotropic. The electron-transfer rates differ at the basal and edge planes. These unusual properties were interpreted by means of calculations, manifesting the metallic character of the edge planes as compared to the semiconducting properties of the basal plane. This indicates that black phosphorus belongs to a group of materials known as topological insulators. Consequently, these effects render the magnetic properties highly anisotropic, as both diamagnetic and paramagnetic behavior can be observed depending on the orientation in the magnetic field. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Magnetic properties of confined electron gas

International Nuclear Information System (INIS)

Felicio, J.R.D. de.

1977-04-01

The effects of confinement by a two or three-dimensional harmonic potential on the magnetic properties of a free electron gas are investigated using the grand-canonical ensemble framework. At high temperatures an extension of Darwin's, Felderhof and Raval's works is made taking into account spin effects at low temperature. A comprehensive description of the magnetic properties of a free electron gas is given. The system is regarded as finite, but the boundary condition psi=0 is not introduced. The limits of weak and strong confinement are also analysed [pt

Improvement of the titanium implant biological properties by coating with poly (ε-caprolactone)-based hybrid nanocomposites synthesized via sol-gel

Energy Technology Data Exchange (ETDEWEB)

Catauro, Michelina; Bollino, Flavia; Papale, Ferdinando [Department of Industrial and Information Engineering, Second University of Naples, Via Roma 21, 81031 Aversa (Italy)

2016-05-18

When bioactive coatings are applied to medical implants by means of sol-gel dip coating technique, the biological proprieties of the implant surface can be modified to match the properties of the surrounding tissues. In this study organo-inorganic nanocomposites materials were synthesized via sol-gel. They consisted of an inorganic zirconium-based and silica-based matrix, in which a biodegradable polymer (the poly-ε-caprolactone, PCL) was incorporated in different weight percentages. The synthesized materials, in sol phase, were used to dip-coat a substrate of commercially pure titanium grade 4 (CP Ti gr. 4) in order to improve its biological properties. A microstructural analysis of the obtained films was carried out by scanning electron microscopy (SEM) and attenuated total reflectance (ATR) Fourier transform infrared spectroscopy (FT-IR). Biological proprieties of the coated substrates were investigated by means of in vitro tests.

Synthetic Biology: game changer in intelectual property

Directory of Open Access Journals (Sweden)

Laurens Landeweerd

2016-12-01

Full Text Available Synthetic biology can be considered a game changer that plays an important role in the current NBIC, or BINC convergence of nano-, bio-, info and cognitive sciences. Although most synthetic biology experts are unaware of it, the field appeals to the imagination in its adherence to targets that were usually associated with premodern alchemist science. This paper elaborates several aspects of synthetic biology as well as its consequences for long held notions of intellectual property and the ontological categories of scientific discovery on the one hand and engineering on the other, the distinction between natural and artificial, the grown and the made.

Electronic properties of semiconductor heterostructures

International Nuclear Information System (INIS)

Einevoll, G.T.

1991-02-01

Ten papers on the electronic properties of semiconductors and semiconductor heterostructures constitute the backbone of this thesis. Four papers address the form and validity of the single-band effective mass approximation for semiconductor heterostructures. In four other papers properties of acceptor states in bulk semiconductors and semiconductor heterostructures are studied using the novel effective bond-orbital model. The last two papers deal with localized excitions. 122 refs

Methanol as electron donor for thermophilic biological sulfate and sulfite reduction

NARCIS (Netherlands)

Weijma, J.

2000-01-01

Sulfur oxyanions (e.g. sulfate, sulfite) can be removed from aqueous waste- and process streams by biological reduction with a suitable electron donor to sulfide, followed by partial chemical or biological oxidation of sulfide to elemental sulfur. The aim of the research described in this

Evaluation of biological properties of electron beam melted Ti6Al4V implant with biomimetic coating in vitro and in vivo.

Directory of Open Access Journals (Sweden)

Xiang Li

Full Text Available BACKGROUND: High strength porous titanium implants are widely used for the reconstruction of craniofacial defects because of their similar mechanical properties to those of bone. The recent introduction of electron beam melting (EBM technique allows a direct digitally enabled fabrication of patient specific porous titanium implants, whereas both their in vitro and in vivo biological performance need further investigation. METHODS: In the present study, we fabricated porous Ti6Al4V implants with controlled porous structure by EBM process, analyzed their mechanical properties, and conducted the surface modification with biomimetic approach. The bioactivities of EBM porous titanium in vitro and in vivo were evaluated between implants with and without biomimetic apatite coating. RESULTS: The physical property of the porous implants, containing the compressive strength being 163 - 286 MPa and the Young's modulus being 14.5-38.5 GPa, is similar to cortical bone. The in vitro culture of osteoblasts on the porous Ti6Al4V implants has shown a favorable circumstance for cell attachment and proliferation as well as cell morphology and spreading, which were comparable with the implants coating with bone-like apatite. In vivo, histological analysis has obtained a rapid ingrowth of bone tissue from calvarial margins toward the center of bone defect in 12 weeks. We observed similar increasing rate of bone ingrowth and percentage of bone formation within coated and uncoated implants, all of which achieved a successful bridging of the defect in 12 weeks after the implantation. CONCLUSIONS: This study demonstrated that the EBM porous Ti6Al4V implant not only reduced the stress-shielding but also exerted appropriate osteoconductive properties, as well as the apatite coated group. The results opened up the possibility of using purely porous titanium alloy scaffolds to reconstruct specific bone defects in the maxillofacial and orthopedic fields.

Microstructure, mechanical properties, and biological response to functionally graded HA coatings

International Nuclear Information System (INIS)

Rabiei, Afsaneh; Blalock, Travis; Thomas, Brent; Cuomo, Jerry; Yang, Y.; Ong, Joo

2007-01-01

Hydroxyapatite (HA) [Ca 10 (PO 4 ) 6 (OH) 2 ] is the primary mineral content, representing 43% by weight, of bone. Applying a thin layer of HA, to the surface of a metal implant, can promote osseointegration and increase the mechanical stability of the implant. In this study, a biocompatible coating comprising an HA film with functionally graded crystallinity is being deposited on a heated substrate in an Ion Beam Assisted Deposition (IBAD) system. The microstructure of the film was studied using Transmission Electron Microscopy techniques. Finally, initial cell adhesion and cell differentiation on the coating was evaluated using ATCC CRL 1486 human embryonic palatal mesenchymal cell, an osteoblast precursor cell line. The results have shown superior mechanical properties and biological response to the functionally graded HA film

PLANT ISOFLAVONES: BIOSYNHTESIS, DETECTION AND BIOLOGICAL PROPERTIES

Directory of Open Access Journals (Sweden)

V. D. Naumenko

2013-10-01

Full Text Available Biological properties, chemical structures and biosynthesis pathways of plant isoflavones, especially soybean isoflavones (daidzein, genistein and glycitein are reviewed. The structures of isoflavones, and their aglicone and glucosides (glycosides forms as well as isoflavone biosynthesis pathways are described. General information about the advanced methods for the detection of isoflavones and their conjugates are considered. The importance of the profiling of isoflavones, flavonoids and their conjugates by means of analytical tools and methods to dissolve some questions in biology and medicine is discussed. The review provides data on the major isoflavone content in some vegetable crops and in the tissues of different soybean varieties. Health benefits and treatment or preventive properties of isoflavones for cancer, cardiovascular, endocrine diseases and metabolic disorders are highlighted. The mechanisms that may explain their positive biological effects are considered. The information on the application of advanced technologies to create new plant forms producing isoflavonoids with a predicted level of isoflavones, which is the most favorable for the treatment is given. The possibilities to use the metabolic engineering for the increasing of accumulation and synthesis of isoflavones at the non-legume crops such as tobacco, Arabidopsis and maize are considered. The examples how the plant tissues, which are not naturally produced of the isoflavones, can obtain potential for the synthesis of biologically active compounds via inducing of the activity of the introduced enzyme isoflavon synthase, are given. Specific biochemical pathways for increasing the synthesis of isoflavone genistein in Arabidopsis thaliana tissues are discussed. It is concluded that plant genetic engineering which is focused on modification of the secondary metabolites contain in plant tissues, enables to create the new crop varieties with improved agronomic properties and

Biological and electrical properties of biosynthesized silver

Indian Academy of Sciences (India)

Biological and electrical properties of biosynthesized silver nanoparticles. Madhulika ... Abstract. In this work, silver nanoparticles (AgNPs) were synthesized biochemically at room temperature using aqueous extract of rhizome of Rheum australe plant. ... The obtained results may have potential applications as sensors.

Tailoring electronic properties of multilayer phosphorene by siliconization

Science.gov (United States)

Malyi, Oleksandr I.; Sopiha, Kostiantyn V.; Radchenko, Ihor; Wu, Ping; Persson, Clas

Controlling a thickness dependence of electronic properties for two-dimensional (2d) materials is among primary goals for their large-scale applications. Herein, employing a first-principles computational approach, we predict that Si interaction with multilayer phosphorene (2d-P) can result in the formation of highly stable 2d-SiP and 2d-SiP$_2$ compounds with a weak interlayer interaction. Our analysis demonstrates that these systems are semiconductors with band gap energies that can be governed by varying the thickness and stacking order. Specifically, siliconization of phosphorene allows to design 2d-SiP$_x$ materials with significantly weaker thickness dependence of electronic properties than that in 2d-P and to develop ways for their tailoring. We also reveal the spatial dependence of electronic properties for 2d-SiP$_x$ highlighting difference in effective band gaps for different layers. Particularly, our results show that central layers in the multilayer 2d systems determine overall electronic properties, while the role of the outermost layers is noticeably smaller.

Electronic processes in organic electronics bridging nanostructure, electronic states and device properties

CERN Document Server

Kudo, Kazuhiro; Nakayama, Takashi; Ueno, Nobuo

2015-01-01

The book covers a variety of studies of organic semiconductors, from fundamental electronic states to device applications, including theoretical studies. Furthermore, innovative experimental techniques, e.g., ultrahigh sensitivity photoelectron spectroscopy, photoelectron yield spectroscopy, spin-resolved scanning tunneling microscopy (STM), and a material processing method with optical-vortex and polarization-vortex lasers, are introduced. As this book is intended to serve as a textbook for a graduate level course or as reference material for researchers in organic electronics and nanoscience from electronic states, fundamental science that is necessary to understand the research is described. It does not duplicate the books already written on organic electronics, but focuses mainly on electronic properties that arise from the nature of organic semiconductors (molecular solids). The new experimental methods introduced in this book are applicable to various materials (e.g., metals, inorganic and organic mater...

Theoretical description of protein field effects on electronic excitations of biological chromophores

International Nuclear Information System (INIS)

Varsano, Daniele; Caprasecca, Stefano; Coccia, Emanuele

2017-01-01

Photoinitiated phenomena play a crucial role in many living organisms. Plants, algae, and bacteria absorb sunlight to perform photosynthesis, and convert water and carbon dioxide into molecular oxygen and carbohydrates, thus forming the basis for life on Earth. The vision of vertebrates is accomplished in the eye by a protein called rhodopsin, which upon photon absorption performs an ultrafast isomerisation of the retinal chromophore, triggering the signal cascade. Many other biological functions start with the photoexcitation of a protein-embedded pigment, followed by complex processes comprising, for example, electron or excitation energy transfer in photosynthetic complexes. The optical properties of chromophores in living systems are strongly dependent on the interaction with the surrounding environment (nearby protein residues, membrane, water), and the complexity of such interplay is, in most cases, at the origin of the functional diversity of the photoactive proteins. The specific interactions with the environment often lead to a significant shift of the chromophore excitation energies, compared with their absorption in solution or gas phase. The investigation of the optical response of chromophores is generally not straightforward, from both experimental and theoretical standpoints; this is due to the difficulty in understanding diverse behaviours and effects, occurring at different scales, with a single technique. In particular, the role played by ab initio calculations in assisting and guiding experiments, as well as in understanding the physics of photoactive proteins, is fundamental. At the same time, owing to the large size of the systems, more approximate strategies which take into account the environmental effects on the absorption spectra are also of paramount importance. Here we review the recent advances in the first-principle description of electronic and optical properties of biological chromophores embedded in a protein environment. We show

Theoretical description of protein field effects on electronic excitations of biological chromophores

Science.gov (United States)

Varsano, Daniele; Caprasecca, Stefano; Coccia, Emanuele

2017-01-01

Photoinitiated phenomena play a crucial role in many living organisms. Plants, algae, and bacteria absorb sunlight to perform photosynthesis, and convert water and carbon dioxide into molecular oxygen and carbohydrates, thus forming the basis for life on Earth. The vision of vertebrates is accomplished in the eye by a protein called rhodopsin, which upon photon absorption performs an ultrafast isomerisation of the retinal chromophore, triggering the signal cascade. Many other biological functions start with the photoexcitation of a protein-embedded pigment, followed by complex processes comprising, for example, electron or excitation energy transfer in photosynthetic complexes. The optical properties of chromophores in living systems are strongly dependent on the interaction with the surrounding environment (nearby protein residues, membrane, water), and the complexity of such interplay is, in most cases, at the origin of the functional diversity of the photoactive proteins. The specific interactions with the environment often lead to a significant shift of the chromophore excitation energies, compared with their absorption in solution or gas phase. The investigation of the optical response of chromophores is generally not straightforward, from both experimental and theoretical standpoints; this is due to the difficulty in understanding diverse behaviours and effects, occurring at different scales, with a single technique. In particular, the role played by ab initio calculations in assisting and guiding experiments, as well as in understanding the physics of photoactive proteins, is fundamental. At the same time, owing to the large size of the systems, more approximate strategies which take into account the environmental effects on the absorption spectra are also of paramount importance. Here we review the recent advances in the first-principle description of electronic and optical properties of biological chromophores embedded in a protein environment. We show

Electron Transport Properties of Ge nanowires

Science.gov (United States)

Hanrath, Tobias; Khondaker, Saiful I.; Yao, Zhen; Korgel, Brian A.

2003-03-01

Electron Transport Properties of Ge nanowires Tobias Hanrath*, Saiful I. Khondaker, Zhen Yao, Brian A. Korgel* *Dept. of Chemical Engineering, Dept. of Physics, Texas Materials Institute, and Center for Nano- and Molecular Science and Technology University of Texas at Austin, Austin, Texas 78712-1062 e-mail: korgel@mail.che.utexas.edu Germanium (Ge) nanowires with diameters ranging from 6 to 50 nm and several micrometer in length were grown via a supercritical fluid-liquid-solid synthesis. Parallel electron energy loss spectroscopy (PEELS) was employed to study the band structure and electron density in the Ge nanowires. The observed increase in plasmon peak energy and peak width with decreasing nanowire diameter is attributed to quantum confinement effects. For electrical characterization, Ge nanowires were deposited onto a patterned Si/SiO2 substrate. E-beam lithography was then used to form electrode contacts to individual nanowires. The influence of nanowire diameter, surface chemistry and crystallographic defects on electron transport properties were investigated and the comparison of Ge nanowire conductivity with respect to bulk, intrinsic Ge will be presented.

Preparation and biological properties of a novel composite scaffold of nano-hydroxyapatite/chitosan/carboxymethyl cellulose for bone tissue engineering

Directory of Open Access Journals (Sweden)

Chengdong Xiong

2009-07-01

Full Text Available Abstract In this study, we report the physico-chemical and biological properties of a novel biodegradable composite scaffold made of nano-hydroxyapatite and natural derived polymers of chitosan and carboxymethyl cellulose, namely, n-HA/CS/CMC, which was prepared by freeze-drying method. The physico-chemical properties of n-HA/CS/CMC scaffold were tested by infrared absorption spectra (IR, transmission electron microscope(TEM, scanning electron microscope(SEM, universal material testing machine and phosphate buffer solution (PBS soaking experiment. Besides, the biological properties were evaluated by MG63 cells and Mesenchymal stem cells (MSCs culture experiment in vitro and a short period implantation study in vivo. The results show that the composite scaffold is mainly formed through the ionic crossing-linking of the two polyions between CS and CMC, and n-HA is incorporated into the polyelectrolyte matrix of CS-CMC without agglomeration, which endows the scaffold with good physico-chemical properties such as highly interconnected porous structure, high compressive strength and good structural stability and degradation. More important, the results of cells attached, proliferated on the scaffold indicate that the scaffold is non-toxic and has good cell biocompatibility, and the results of implantation experiment in vivo further confirm that the scaffold has good tissue biocompatibility. All the above results suggest that the novel degradable n-HA/CS/CMC composite scaffold has a great potential to be used as bone tissue engineering material.

Preparation and biological properties of a novel composite scaffold of nano-hydroxyapatite/chitosan/carboxymethyl cellulose for bone tissue engineering

Science.gov (United States)

Liuyun, Jiang; Yubao, Li; Chengdong, Xiong

2009-01-01

In this study, we report the physico-chemical and biological properties of a novel biodegradable composite scaffold made of nano-hydroxyapatite and natural derived polymers of chitosan and carboxymethyl cellulose, namely, n-HA/CS/CMC, which was prepared by freeze-drying method. The physico-chemical properties of n-HA/CS/CMC scaffold were tested by infrared absorption spectra (IR), transmission electron microscope(TEM), scanning electron microscope(SEM), universal material testing machine and phosphate buffer solution (PBS) soaking experiment. Besides, the biological properties were evaluated by MG63 cells and Mesenchymal stem cells (MSCs) culture experiment in vitro and a short period implantation study in vivo. The results show that the composite scaffold is mainly formed through the ionic crossing-linking of the two polyions between CS and CMC, and n-HA is incorporated into the polyelectrolyte matrix of CS-CMC without agglomeration, which endows the scaffold with good physico-chemical properties such as highly interconnected porous structure, high compressive strength and good structural stability and degradation. More important, the results of cells attached, proliferated on the scaffold indicate that the scaffold is non-toxic and has good cell biocompatibility, and the results of implantation experiment in vivo further confirm that the scaffold has good tissue biocompatibility. All the above results suggest that the novel degradable n-HA/CS/CMC composite scaffold has a great potential to be used as bone tissue engineering material. PMID:19594953

Effect of electron beam on the properties of electron-acoustic rogue waves

Science.gov (United States)

El-Shewy, E. K.; Elwakil, S. A.; El-Hanbaly, A. M.; Kassem, A. I.

2015-04-01

The properties of nonlinear electron-acoustic rogue waves have been investigated in an unmagnetized collisionless four-component plasma system consisting of a cold electron fluid, Maxwellian hot electrons, an electron beam and stationary ions. It is found that the basic set of fluid equations is reduced to a nonlinear Schrodinger equation. The dependence of rogue wave profiles and the associated electric field on the carrier wave number, normalized density of hot electron and electron beam, relative cold electron temperature and relative beam temperature are discussed. The results of the present investigation may be applicable in auroral zone plasma.

Biological properties of new viologen-phosphorus dendrimers.

Science.gov (United States)

Ciepluch, Karol; Katir, Nadia; El Kadib, Abdelkrim; Felczak, Aleksandra; Zawadzka, Katarzyna; Weber, Monika; Klajnert, Barbara; Lisowska, Katarzyna; Caminade, Anne-Marie; Bousmina, Mostapha; Bryszewska, Maria; Majoral, Jean Pierre

2012-03-05

Some biological properties of eight dendrimers incorporating both phosphorus linkages and viologen units within their cascade structure or at the periphery were investigated for the first time. In particular cytotoxicity, hemotoxicity, and antimicrobial and antifungal activity of these new macromolecules were examined. Even if for example all these species exhibited good antimicrobial properties, it was demonstrated that their behavior strongly depends on several parameters as their size and molecular weight, the number of viologen units and the nature of the terminal groups.

Actinobacteria mediated synthesis of nanoparticles and their biological properties: A review.

Science.gov (United States)

Manivasagan, Panchanathan; Venkatesan, Jayachandran; Sivakumar, Kannan; Kim, Se-Kwon

2016-01-01

Nanotechnology is gaining tremendous attention in the present century due to its expected impact on many important areas such as medicine, energy, electronics, and space industries. In this context, actinobacterial biosynthesis of nanoparticles is a reliable, eco-friendly, and important aspect of green chemistry approach that interconnects microbial biotechnology and nanobiotechnology. Antibiotics produced by actinobacteria are popular in almost all the therapeutic measures and it is known that these microbes are also helpful in the biosynthesis of nanoparticles with good surface and size characteristics. In fact, actinobacteria are efficient producers of nanoparticles that show a range of biological properties, namely, antibacterial, antifungal, anticancer, anti-biofouling, anti-malarial, anti-parasitic, antioxidant, etc. This review describes the potential use of the actinobacteria as the novel sources for the biosynthesis of nanoparticles with improved biomedical applications.

Manganites in Perovskite Superlattices: Structural and Electronic Properties

KAUST Repository

Jilili, Jiwuer

2016-07-13

Perovskite oxides have the general chemical formula ABO3, where A is a rare-earth or alkali-metal cation and B is a transition metal cation. Perovskite oxides can be formed with a variety of constituent elements and exhibit a wide range of properties ranging from insulators, metals to even superconductors. With the development of growth and characterization techniques, more information on their physical and chemical properties has been revealed, which diversified their technological applications. Perovskite manganites are widely investigated compounds due to the discovery of the colossal magnetoresistance effect in 1994. They have a broad range of structural, electronic, magnetic properties and potential device applications in sensors and spintronics. There is not only the technological importance but also the need to understand the fundamental mechanisms of the unusual magnetic and transport properties that drive enormous attention. Manganites combined with other perovskite oxides are gaining interest due to novel properties especially at the interface, such as interfacial ferromagnetism, exchange bias, interfacial conductivity. Doped manganites exhibit diverse electrical properties as compared to the parent compounds. For instance, hole doped La0.7Sr0.3MnO3 is a ferromagnetic metal, whereas LaMnO3 is an antiferromagnetic insulator. Since manganites are strongly correlated systems, heterojunctions composed of manganites and other perovskite oxides are sunject to complex coupling of the spin, orbit, charge, and lattice degrees of freedom and exhibit unique electronic, magnetic, and transport properties. Electronic reconstructions, O defects, doping, intersite disorder, magnetic proximity, magnetic exchange, and polar catastrophe are some effects to explain these interfacial phenomena. In our work we use first-principles calculations to study the structural, electronic, and magnetic properties of manganite based superlattices. Firstly, we investigate the electronic

Variable electronic properties of lateral phosphorene-graphene heterostructures.

Science.gov (United States)

Tian, Xiaoqing; Liu, Lin; Du, Yu; Gu, Juan; Xu, Jian-Bin; Yakobson, Boris I

2015-12-21

Phosphorene and graphene have a tiny lattice mismatch along the armchair direction, which can result in an atomically sharp in-plane interface. The electronic properties of the lateral heterostructures of phosphorene/graphene are investigated by the first-principles method. Here, we demonstrate that the electronic properties of this type of heterostructure can be highly tunable by the quantum size effects and the externally applied electric field (Eext). At strong Eext, Dirac Fermions can be developed with Fermi velocities around one order smaller than that of graphene. Undoped and hydrogen doped configurations demonstrate three drastically different electronic phases, which reveal the strongly tunable potential of this type of heterostructure. Graphene is a naturally better electrode for phosphorene. The transport properties of two-probe devices of graphene/phosphorene/graphene exhibit tunnelling transport characteristics. Given these results, it is expected that in-plane heterostructures of phosphorene/graphene will present abundant opportunities for applications in optoelectronic and electronic devices.

Electronic properties of graphene-based bilayer systems

Energy Technology Data Exchange (ETDEWEB)

Rozhkov, A.V., E-mail: arozhkov@gmail.com [CEMS, RIKEN, Saitama 351-0198 (Japan); Institute for Theoretical and Applied Electrodynamics, Russian Academy of Sciences, 125412 Moscow (Russian Federation); Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region, 141700 (Russian Federation); Sboychakov, A.O. [CEMS, RIKEN, Saitama 351-0198 (Japan); Institute for Theoretical and Applied Electrodynamics, Russian Academy of Sciences, 125412 Moscow (Russian Federation); Rakhmanov, A.L. [CEMS, RIKEN, Saitama 351-0198 (Japan); Institute for Theoretical and Applied Electrodynamics, Russian Academy of Sciences, 125412 Moscow (Russian Federation); Moscow Institute of Physics and Technology, Dolgoprudny, Moscow Region, 141700 (Russian Federation); All-Russia Research Institute of Automatics, Moscow, 127055 (Russian Federation); Nori, Franco, E-mail: fnori@riken.jp [CEMS, RIKEN, Saitama 351-0198 (Japan); Physics Department, The University of Michigan, Ann Arbor, MI 48109-1040 (United States)

2016-08-23

This article reviews the theoretical and experimental work related to the electronic properties of bilayer graphene systems. Three types of bilayer stackings are discussed: the AA, AB, and twisted bilayer graphene. This review covers single-electron properties, effects of static electric and magnetic fields, bilayer-based mesoscopic systems, spin–orbit coupling, dc transport and optical response, as well as spontaneous symmetry violation and other interaction effects. The selection of the material aims to introduce the reader to the most commonly studied topics of theoretical and experimental research in bilayer graphene.

Substitutionally doped phosphorene: electronic properties and gas sensing.

Science.gov (United States)

Suvansinpan, Nawat; Hussain, Fayyaz; Zhang, Gang; Chiu, Cheng Hsin; Cai, Yongqing; Zhang, Yong-Wei

2016-02-12

Phosphorene, a new elemental two-dimensional material, has attracted increasing attention owing to its intriguing electronic properties. In particular, pristine phospohorene, due to its ultrahigh surface-volume ratio and high chemical activity, has been shown to be promising for gas sensing (Abbas et al 2015 ACS Nano 9 5618). To further enhance its sensing ability, we perform first-principles calculations based on density functional theory to study substitutionally doped phosphorene with 17 different atoms, focusing on structures, energetics, electronic properties and gas sensing. Our calculations reveal that anionic X (X = O, C and S) dopants have a large binding energy and highly dispersive electronic states, signifying the formation of covalent X-P bonds and thus strong structural stability. Alkali atom (Li and Na) doping is found to donate most of the electrons in the outer s-orbital by forming ionic bonds with P, and the band gap decreases by pushing down the conduction band, suggesting that the optical and electronic properties of the doped phosphorene can be tailored. For doping with VIIIB-group (Fe, Co and Ni) elements, a strong affinity is predicted and the binding energy and charge transfer are correlated strongly with their electronegativity. By examining NO molecule adsorption, we find that these metal doped phosphorenes (MDPs) in general exhibit a significantly enhanced chemical activity compared with pristine phosphorene. Our study suggests that substitutionally doped phosphorene shows many intriguing electronic and optic properties different from pristine phosphorene and MDPs are promising in chemical applications involving molecular adsorption and desorption processes, such as materials growth, catalysis, gas sensing and storage.

Mass determination based on electron scattering in electron probe X-ray microanalysis of thin biological specimens

International Nuclear Information System (INIS)

Linders, P.W.J.

1984-01-01

This thesis describes the development of a method for mass determination of thin biological objects by quantitative electron microscopy. The practical realization of the mass determination consists of photographical recording with subsequent densitometry. (Auth.)

Electronic and magnetic properties of ultrathin rhodium nanowires

CERN Document Server

Wang Bao Lin; Ren-Yun; Sun Hou Qian; Chen Xiao Shuang; Zhao Ji Jun

2003-01-01

The structures of ultrathin rhodium nanowires are studied using empirical molecular dynamics simulations with a genetic algorithm. Helical multishell cylindrical and pentagonal packing structures are found. The electronic and magnetic properties of the rhodium nanowires are calculated using an spd tight-binding Hamiltonian in the unrestricted Hartree-Fock approximation. The average magnetic moment and electronic density of states are obtained. Our results indicate that the electronic and magnetic properties of the rhodium nanowires depend not only on the size of the wire but also on the atomic structure. In particular, centred pentagonal and hexagonal structures can be unusually ferromagnetic.

Correlation between the dielectric properties and biological activities of human ex vivo hepatic tissue

International Nuclear Information System (INIS)

Wang, Hang; You, Fusheng; Fu, Feng; Dong, Xiuzhen; Shi, Xuetao; He, Yong; Yang, Min; Yan, Qingguo

2015-01-01

Dielectric properties are vital biophysical features of biological tissues, and biological activity is an index to ascertain the active state of tissues. This study investigated the potential correlation between the dielectric properties and biological activities of human hepatic tissue with prolonged ex vivo time through correlation and regression analyses. The dielectric properties of 26 cases of normal human hepatic tissue at 10 Hz to 100 MHz were measured from 15 min after isolation to 24 h at 37 °C with 90% humidity. Cell morphologies, including nucleus area (NA) and alteration rate of intercellular area (ICAR), were analyzed as indicators of biological activities. Conductivity, complex resistivity, and NA exhibited opposing changes 1 h after isolation. Relative permittivity and ex vivo time were not closely correlated (p > 0.05). The dielectric properties measured at low frequencies (i.e. <1 MHz) were more sensitive than those measured at high frequencies in reflecting the biological activity of ex vivo tissue. Highly significant correlations were found between conductivity, resistivity and the ex vivo time (p < 0.05) as well as conductivity and the cell morphology (p < 0.05). The findings indicated that establishing the correlation between the dielectric properties and biological activities of human hepatic tissue is of great significance for promoting the role of dielectric properties in biological science, particularly in human biology. (paper)

Dynamic properties of electrons in solids by neutron scattering

International Nuclear Information System (INIS)

Lovesey, S.W.

1980-12-01

Illustrative cases of the use of neutron scattering in the study of the electronic properties of materials discussed here include scattering by localised electrons, narrow band materials and electron plasmas. (U.K.)

ZnO nanostructure fabrication in different solvents transforms physio-chemical, biological and photodegradable properties

Energy Technology Data Exchange (ETDEWEB)

Ali, Attarad; Ambreen, Sidra; Javed, Rabia; Tabassum, Saira [Department of Biotechnology, Quaid-i-Azam University, Islamabad 45320 (Pakistan); Ul Haq, Ihsan [Department of Pharmacy, Quaid-i-Azam University, Islamabad 45320 (Pakistan); Zia, Muhammad, E-mail: ziachaudhary@gmail.com [Department of Biotechnology, Quaid-i-Azam University, Islamabad 45320 (Pakistan)

2017-05-01

Zinc oxide (ZnO) nanostructures are synthesized in various organic solvents (acetone, chloroform, ethyl acetate, ethanol and methanol) and water via coprecipitation process using zinc acetate as precursor. The resultant ZnO nanoparticles, nano rods and nano sheets are characterized by UV–vis spectrophotometric analysis, scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier transmission infrared spectroscopy (FTIR), and energy dispersive X-ray spectroscopy (EDX). The variable size and geometry of nanoparticles depend upon medium used for synthesis. The synthesized ZnO nanostructures exhibit minor to moderate antioxidative (DPPH based free radical scavenging activity, total antioxidative potential and total reducing power) response. Mild to moderate antibacterial and antifungal activities, excellent antileishmanial potential (IC50 up to 3.76), and good cytotoxic perspective (LD50 up to 49.4) is also observed by the synthesized ZnO NPs. The nanoparticles also exhibit moderate α-amylase inhibition response. Furthermore the nanostructures are evaluated for methylene blue photodegradation response within 60 min time period. It is found that organic solvent alters shape, size and other physio-chemical properties of ZnO that ultimately modulate the biological, chemical, and environmental properties. - Highlights: • Zinc oxide nanoparticles are fabricated in different solvents using co-precipitation method • SEM, XRD and FTIR analysis confirms variation in physical and chemical characteristics of synthesized ZnO NPs • The synthesized ZnO demonstrates variation in biological, phytochemical and photodegradable properties.

ZnO nanostructure fabrication in different solvents transforms physio-chemical, biological and photodegradable properties

International Nuclear Information System (INIS)

Ali, Attarad; Ambreen, Sidra; Javed, Rabia; Tabassum, Saira; Ul Haq, Ihsan; Zia, Muhammad

2017-01-01

Zinc oxide (ZnO) nanostructures are synthesized in various organic solvents (acetone, chloroform, ethyl acetate, ethanol and methanol) and water via coprecipitation process using zinc acetate as precursor. The resultant ZnO nanoparticles, nano rods and nano sheets are characterized by UV–vis spectrophotometric analysis, scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier transmission infrared spectroscopy (FTIR), and energy dispersive X-ray spectroscopy (EDX). The variable size and geometry of nanoparticles depend upon medium used for synthesis. The synthesized ZnO nanostructures exhibit minor to moderate antioxidative (DPPH based free radical scavenging activity, total antioxidative potential and total reducing power) response. Mild to moderate antibacterial and antifungal activities, excellent antileishmanial potential (IC50 up to 3.76), and good cytotoxic perspective (LD50 up to 49.4) is also observed by the synthesized ZnO NPs. The nanoparticles also exhibit moderate α-amylase inhibition response. Furthermore the nanostructures are evaluated for methylene blue photodegradation response within 60 min time period. It is found that organic solvent alters shape, size and other physio-chemical properties of ZnO that ultimately modulate the biological, chemical, and environmental properties. - Highlights: • Zinc oxide nanoparticles are fabricated in different solvents using co-precipitation method • SEM, XRD and FTIR analysis confirms variation in physical and chemical characteristics of synthesized ZnO NPs • The synthesized ZnO demonstrates variation in biological, phytochemical and photodegradable properties.

Electronic properties of physisorbed helium

International Nuclear Information System (INIS)

Kossler, Sarah

2011-01-01

This thesis deals with electronic excitations of helium physisorbed on metal substrates. It is studied to what extent the electronic properties change compared to the gas phase due to the increased helium density and the proximity of the metal. Furthermore, the influence of different substrate materials is investigated systematically. To this end, up to two helium layers were adsorbed onto Ru (001), Pt (111), Cu (111), and Ag (111) surfaces in a custom-made cryostat. These samples were studied spectroscopically using synchrotron radiation and a time-of-flight detector. The experimental results were then analyzed in comparison with extensive theoretical model calculations.

Electronic properties of physisorbed helium

Energy Technology Data Exchange (ETDEWEB)

Kossler, Sarah

2011-09-22

This thesis deals with electronic excitations of helium physisorbed on metal substrates. It is studied to what extent the electronic properties change compared to the gas phase due to the increased helium density and the proximity of the metal. Furthermore, the influence of different substrate materials is investigated systematically. To this end, up to two helium layers were adsorbed onto Ru (001), Pt (111), Cu (111), and Ag (111) surfaces in a custom-made cryostat. These samples were studied spectroscopically using synchrotron radiation and a time-of-flight detector. The experimental results were then analyzed in comparison with extensive theoretical model calculations.

The effect of fibronectin on structural and biological properties of single walled carbon nanotube

Energy Technology Data Exchange (ETDEWEB)

Mottaghitalab, Fatemeh [Department of Nanobiotechnology, Faculty of Biological Sciences, Tarbiat Modares University, Tehran (Iran, Islamic Republic of); Farokhi, Mehdi [National cell bank of Iran, Pasteur Institute, Tehran (Iran, Islamic Republic of); Atyabi, Fatemeh [Department of Pharmaceutical Nanoechnology, Faculty of Pharmacy, Tehran University of Medical Sciences, Tehran (Iran, Islamic Republic of); Omidvar, Ramin [Department of Biomedical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran (Iran, Islamic Republic of); Shokrgozar, Mohammad Ali, E-mail: mashokrgozar@pasteur.ac.ir [National cell bank of Iran, Pasteur Institute, Tehran (Iran, Islamic Republic of); Sadeghizadeh, Majid, E-mail: sadeghma@modares.ac.ir [Department Genetics, Faculty of Biological Sciences, Tarbiat Modares University, Tehran (Iran, Islamic Republic of)

2015-06-01

Highlights: • Increasing the cytocompatibility of single walled carbon nanotube by loading fibronectin. • Enhancing the hydrophilicity and nanosurface roughness of single walled carbon nanotube after loading fibronectin. • Fibronectin makes the surface properties of single walled carbon nanotube more suitable for cell proliferation and growth. - Abstract: Despite the attractive properties of carbon nanotubes (CNTs), cytoxicity and hydrophobicity are two main considerable features which limit their application in biomedical fields. It was well established that treating CNTs with extracellular matrix components could reduce these unfavourable characteristics. In an attempt to address these issues, fibronectin (FN) with different concentrations was loaded on single walled carbon nanotubes (SWCNTs) substrate. Scanning electron microscope, atomic force microscopy (AFM), contact angles and X-ray photoelectron spectroscopy (XPS) were preformed in order to characterize FN loaded SWCNTs substrates. According to XPS and AFM results, FN could interact with SWCNTs and for this, the hydrophilicity of SWCNTs was improved. Additionally, SWCNT modified with FN showed less cytotoxicity compared with neat SWCNT. Finally, FN was shown to act as an interesting extracellular component for enhancing the biological properties of SWCNT.

The effect of fibronectin on structural and biological properties of single walled carbon nanotube

International Nuclear Information System (INIS)

Mottaghitalab, Fatemeh; Farokhi, Mehdi; Atyabi, Fatemeh; Omidvar, Ramin; Shokrgozar, Mohammad Ali; Sadeghizadeh, Majid

2015-01-01

Highlights: • Increasing the cytocompatibility of single walled carbon nanotube by loading fibronectin. • Enhancing the hydrophilicity and nanosurface roughness of single walled carbon nanotube after loading fibronectin. • Fibronectin makes the surface properties of single walled carbon nanotube more suitable for cell proliferation and growth. - Abstract: Despite the attractive properties of carbon nanotubes (CNTs), cytoxicity and hydrophobicity are two main considerable features which limit their application in biomedical fields. It was well established that treating CNTs with extracellular matrix components could reduce these unfavourable characteristics. In an attempt to address these issues, fibronectin (FN) with different concentrations was loaded on single walled carbon nanotubes (SWCNTs) substrate. Scanning electron microscope, atomic force microscopy (AFM), contact angles and X-ray photoelectron spectroscopy (XPS) were preformed in order to characterize FN loaded SWCNTs substrates. According to XPS and AFM results, FN could interact with SWCNTs and for this, the hydrophilicity of SWCNTs was improved. Additionally, SWCNT modified with FN showed less cytotoxicity compared with neat SWCNT. Finally, FN was shown to act as an interesting extracellular component for enhancing the biological properties of SWCNT

Correlation of CVD Diamond Electron Emission with Film Properties

Science.gov (United States)

Bozeman, S. P.; Baumann, P. K.; Ward, B. L.; Nemanich, R. J.; Dreifus, D. L.

1996-03-01

Electron field emission from metals is affected by surface morphology and the properties of any dielectric coating. Recent results have demonstrated low field electron emission from p-type diamond, and photoemission measurements have identified surface treatments that result in a negative electron affinity (NEA). In this study, the field emission from diamond is correlated with surface treatment, surface roughness, and film properties (doping and defects). Electron emission measurements are reported on diamond films synthesized by plasma CVD. Ultraviolet photoemission spectroscopy indicates that the CVD films exhibit a NEA after exposure to hydrogen plasma. Field emission current-voltage measurements indicate "threshold voltages" ranging from approximately 20 to 100 V/micron.

Investigation of electronic transport properties of some liquid transition metals

Science.gov (United States)

Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.

2018-04-01

We investigated electronic transport properties of some liquid transition metals (V, Cr, Mn, Fe, Co and Pt) using Ziman formalism. Our parameter free model potential which is realized on ionic and atomic radius has been incorporated with the Hard Sphere Yukawa (HSY) reference system to study the electronic transport properties like electrical resistivity (ρ), thermal conductivity (σ) and thermo electrical power (Q). The screening effect on aforesaid properties has been studied by using different screening functions. The correlations of our results and others data with in addition experimental values are profoundly promising to the researchers working in this field. Also, we conclude that our newly constructed parameter free model potential is capable to explain the aforesaid electronic transport properties.

Correlation between biological activity and electron transferring of bovine liver catalase: Osmolytes effects

International Nuclear Information System (INIS)

Tehrani, H. Sepasi; Moosavi-Movahedi, A.A.; Ghourchian, H.

2013-01-01

Highlights: • Proline increases ET in Bovine Liver Catalase (BLC) whereas histidine decreases it. • Proline also increased the biological activity, whereas histidine decreased it. • Electron transferring and biological activity for BLC are directly correlated. • Proline causes favorable ET for BLC shown by positive E 1/2 (E°′) and negative ΔG. • Histidine makes ET unfavorable for BLC, manifested by E 1/2 (E°′) 0. -- Abstract: Catalase is a crucial antioxidant enzyme that protects life against detrimental effects of H 2 O 2 by disproportionating it into water and molecular oxygen. Effect of proline as a compatible and histidine as a non compatible osmolyte on the electron transferring and midpoint potential of catalase has been investigated. Proline increases the midpoint potential (ΔE m > 0), therefore causing the ΔG ET to be less positive and making the electron transfer reaction more facile whereas histidine decreases the E m (ΔE m ET , thereby rendering the electron transfer reaction less efficient. These results indicate the inhibitory effect of histidine evident by a −37% decrease in the cathodic peak current compared to 16% increase in the case of proline indicative of activation. The insight paves the tedious way towards our ultimate goal of elucidating a correlation between biological activity and electron transferring

Fundamentals of the Physics of Solids Volume 2: Electronic Properties

CERN Document Server

Sólyom, Jenő

2009-01-01

This book is the second of a single-authored, three-volume series that aims to deliver a comprehensive and self-contained account of the vast field of solid-state physics. It goes far beyond most classic texts in the presentation of the properties of solids and experimentally observed phenomena, along with the basic concepts and theoretical methods used to understand them and the essential features of various experimental techniques. The first volume deals with the atomic and magnetic structure and dynamics of solids, the second with those electronic properties that can be understood in the one-particle approximation, and the third with the effects due to interactions and correlations between electrons. This volume is devoted to the electronic properties of metals and semiconductors in the independent-electron approximation. After a brief discussion of the free-electron models by Drude and Sommerfeld, the methods for calculating and measuring the band structure of Bloch electrons moving in the periodic potent...

Silicon-germanium (Sige) nanostructures production, properties and applications in electronics

CERN Document Server

Usami, N

2011-01-01

Nanostructured silicon-germanium (SiGe) provides the prospect of novel and enhanced electronic device performance. This book reviews the materials science and technology of SiGe nanostructures, including crystal growth, fabrication of nanostructures, material properties and applications in electronics.$bNanostructured silicon-germanium (SiGe) opens up the prospects of novel and enhanced electronic device performance, especially for semiconductor devices. Silicon-germanium (SiGe) nanostructures reviews the materials science of nanostructures and their properties and applications in different electronic devices. The introductory part one covers the structural properties of SiGe nanostructures, with a further chapter discussing electronic band structures of SiGe alloys. Part two concentrates on the formation of SiGe nanostructures, with chapters on different methods of crystal growth such as molecular beam epitaxy and chemical vapour deposition. This part also includes chapters covering strain engineering and mo...

Biological Properties and Characterization of ASL50 Protein from Aged Allium sativum Bulbs.

Science.gov (United States)

Kumar, Suresh; Jitendra, Kumar; Singh, Kusum; Kapoor, Vaishali; Sinha, Mou; Xess, Immaculata; Das, Satya N; Sharma, Sujata; Singh, Tej P; Dey, Sharmistha

2015-08-01

Allium sativum is well known for its medicinal properties. The A. sativum lectin 50 (ASL50, 50 kDa) was isolated from aged A. sativum bulbs and purified by gel filtration chromatography on Sephacryl S-200 column. Agar well diffusion assay were used to evaluate the antimicrobial activity of ASL50 against Candida species and bacteria then minimal inhibitory concentration (MIC) was determined. The lipid A binding to ASL50 was determined by surface plasmon resonance (SPR) technology with varying concentrations. Electron microscopic studies were done to see the mode of action of ASL50 on microbes. It exerted antimicrobial activity against clinical Candida isolates with a MIC of 10-40 μg/ml and clinical Pseudomonas aeruginosa isolates with a MIC of 10-80 μg/ml. The electron microscopic study illustrates that it disrupts the cell membrane of the bacteria and cell wall of fungi. It exhibited antiproliferative activity on oral carcinoma KB cells with an IC50 of 36 μg/ml after treatment for 48 h and induces the apoptosis of cancer cells by inducing 2.5-fold higher caspase enzyme activity than untreated cells. However, it has no cytotoxic effects towards HEK 293 cells as well as human erythrocytes even at higher concentration of ASL50. Biological properties of ASL50 may have its therapeutic significance in aiding infection and cancer treatments.

Metal-like transport in proteins: A new paradigm for biological electron transfer

Science.gov (United States)

Malvankar, Nikhil; Vargas, Madeline; Tuominen, Mark; Lovley, Derek

2012-02-01

Electron flow in biologically proteins generally occurs via tunneling or hopping and the possibility of electron delocalization has long been discounted. Here we report metal-like transport in protein nanofilaments, pili, of bacteria Geobacter sulfurreducens that challenges this long-standing belief [1]. Pili exhibit conductivities comparable to synthetic organic metallic nanostructures. The temperature, magnetic field and gate-voltage dependence of pili conductivity is akin to that of quasi-1D disordered metals, suggesting a metal-insulator transition. Magnetoresistance (MR) data provide evidence for quantum interference and weak localization at room temperature, as well as a temperature and field-induced crossover from negative to positive MR. Furthermore, pili can be doped with protons. Structural studies suggest the possibility of molecular pi stacking in pili, causing electron delocalization. Reducing the disorder increases the metallic nature of pili. These electronically functional proteins are a new class of electrically conductive biological proteins that can be used to generate future generation of inexpensive and environmentally-sustainable nanomaterials and nanolectronic devices such as transistors and supercapacitors. [1] Malvankar et al. Nature Nanotechnology, 6, 573-579 (2011)

Electron Transfer in Chemistry and Biology – The Primary Events

Indian Academy of Sciences (India)

Home; Journals; Resonance – Journal of Science Education; Volume 2; Issue 12. Electron Transfer in Chemistry and Biology – The Primary Events in Photosynthesis. V Krishnan. General Article Volume 2 Issue 12 December 1997 pp 77-86. Fulltext. Click here to view fulltext PDF. Permanent link:

Some examples of utilization of electron paramagnetic resonance in biology

International Nuclear Information System (INIS)

Bemski, G.

1982-10-01

A short outline of the fundamentals of electron paramagnetic resonance (EPR) is presented and is followed by examples of the application of EPR to biology. These include use of spin labels, as well as of ENDOR principally to problems of heme proteins, photosynthesis and lipids. (Author) [pt

Biological applications of graphene oxide

International Nuclear Information System (INIS)

Gürel, Hikmet Hakan; Salmankurt, Bahadır

2016-01-01

Graphene as a 2D material has unique chemical and electronic properties. Because of its unique physical, chemical, and electronic properties, its interesting shape and size make it a promising nanomaterial in many biological applications. However, the lower water-solubility and the irreversible aggregation due to the strong π-π stacking hinder the wide application of graphene nanosheets in biomedical field. Thus, graphene oxide (GO), one derivative of graphene, has been used more frequently in the biological system owing to its relatively higher water solubility and biocompatibility. Recently, it has been demonstrated that nanomaterials with different functional groups on the surface can be used to bind the drug molecules with high affinity. GO has different functional groups such as H, OH and O on its surface; it can be a potential candidate as a drug carrier. The interactions of biomolecules and graphene like structures are long-ranged and very weak. Development of new techniques is very desirable for design of bioelectronics sensors and devices. In this work, we present first-principles spin polarized calculations within density functional theory to calculate effects of charging on DNA/RNA nucleobases on graphene oxide. It is shown that how modify structural and electronic properties of nucleobases on graphene oxide by applied charging.

Design of Functional Polyesters for Electronic and Biological Applications

OpenAIRE

Nelson, Ashley Marie

2015-01-01

Melt polymerization and novel monomers enabled the synthesis of polyesters for electronic and biological applications. Inspiration from nature and a passion for environmental preservation instigated an emphasis on the incorporation of renewable resources into polymeric materials. Critical analysis of current research surrounding bisphenol-A replacements and ioncontaining segmented polyurethanes aided in identifying benchmark polymers, including limitations, challenges, and future needs. Struc...

Radiation damage relative to transmission electron microscopy of biological specimens at low temperature: a review

International Nuclear Information System (INIS)

Glaeser, R.M.; Taylor, K.A.

1978-01-01

When biological specimens are irradiated by the electron beam in the electron microscope, the specimen structure is damaged as a result of molecular excitation, ionization, and subsequent chemical reactions. The radiation damage that occurs in the normal process of electron microscopy is known to present severe limitations for imaging high resolution detail in biological specimens. The question of radiation damage at low temperatures has therefore been investigated with the view in mind of reducing somewhat the rate at which damage occurs. The radiation damage protection found for small molecule (anhydrous) organic compounds is generally rather limited or even non-existent. However, large molecule, hydrated materials show as much as a 10-fold reduction at low temperature in the rate at which radiation damage occurs, relative to the damage rate at room temperature. In the case of hydrated specimens, therefore, low temperature electron microscopy offers an important advantage as part of the overall effort required in obtaining high resolution images of complex biological structures. (author)

Semiconductor Devices Inspired By and Integrated With Biology

Energy Technology Data Exchange (ETDEWEB)

Rogers, John [University of Illinois

2012-04-25

Biology is curved, soft and elastic; silicon wafers are not. Semiconductor technologies that can bridge this gap in form and mechanics will create new opportunities in devices that adopt biologically inspired designs or require intimate integration with the human body. This talk describes the development of ideas for electronics that offer the performance of state-of-the-art, wafer- based systems but with the mechanical properties of a rubber band. We explain the underlying materials science and mechanics of these approaches, and illustrate their use in (1) bio- integrated, ‘tissue-like’ electronics with unique capabilities for mapping cardiac and neural electrophysiology, and (2) bio-inspired, ‘eyeball’ cameras with exceptional imaging properties enabled by curvilinear, Petzval designs.

White mineral trioxide aggregate mixed with calcium chloride dihydrate: chemical analysis and biological properties

Directory of Open Access Journals (Sweden)

Hany Mohamed Aly Ahmed

2017-04-01

Full Text Available Objectives This study aimed to evaluate the chemical and biological properties of fast-set white mineral trioxide aggregate (FS WMTA, which was WMTA combined with calcium chloride dihydrate (CaCl2·2H2O, compared to that of WMTA. Materials and Methods Surface morphology, elemental, and phase analysis were examined using scanning electron microscope (SEM, energy dispersive X-ray microanalysis (EDX, and X-ray diffraction (XRD, respectively. The cytotoxicity and cell attachment properties were evaluated on human periodontal ligament fibroblasts (HPLFs using methyl-thiazol-diphenyltetrazolium (MTT assay and under SEM after 24 and 72 hours, respectively. Results Results showed that the addition of CaCl2·2H2O to WMTA affected the surface morphology and chemical composition. Although FS WMTA exhibited a non-cytotoxic profile, the cell viability values of this combination were lesser than WMTA, and the difference was significant in 7 out of 10 concentrations at the 2 time intervals (p < 0.05. HPLFs adhered over the surface of WMTA and at the interface, after 24 hours of incubation. After 72 hours, there were increased numbers of HPLFs with prominent cytoplasmic processes. Similar findings were observed with FS WMTA, but the cells were not as confluent as with WMTA. Conclusions The addition of CaCl2·2H2O to WMTA affected its chemical properties. The favorable biological profile of FS WMTA towards HPLFs may have a potential impact on its clinical application for repair of perforation defects.

Structure-property effects on mechanical, friction and wear properties of electron modified PTFE filled EPDM composite

Directory of Open Access Journals (Sweden)

2009-01-01

Full Text Available Tribological properties of Ethylene-Propylene-Diene-rubber (EPDM containing electron modified Polytetrafluoroethylene (PTFE have been investiagted with the help of pin on disk tribometer without lubrication for a testing time of 2 hrs in atmospheric conditions at a sliding speed and applied normal load of 0.05 m•s–1 and FN = 1 N, respectively. Radiation-induced chemical changes in electron modified PTFE powders were analyzed using Electron Spin Resonance (ESR and Fourier Transform Infrared (FTIR specroscopy to characterize the effects of compatibility and chemical coupling of modified PTFE powders with EPDM on mechanical, friction and wear properties. The composites showed different friction and wear behaviour due to unique morphology, dispersion behaviour and radiation functionalization of PTFE powders. In general, EPDM reinforced with electron modified PTFE powder demonstrated improvement both in mechanical and tribological properties. However, the enhanced compatibility of PTFE powder resulting from the specific chemical coupling of PTFE powder with EPDM has been found crucial for mechanical, friction and wear properties.

Wood-Derived Materials for Green Electronics, Biological Devices, and Energy Applications.

Science.gov (United States)

Zhu, Hongli; Luo, Wei; Ciesielski, Peter N; Fang, Zhiqiang; Zhu, J Y; Henriksson, Gunnar; Himmel, Michael E; Hu, Liangbing

2016-08-24

goal of this study is to review the fundamental structures and chemistries of wood and wood-derived materials, which are essential for a wide range of existing and new enabling technologies. The scope of the review covers multiscale materials and assemblies of cellulose, hemicellulose, and lignin as well as other biomaterials derived from wood, in regard to their major emerging applications. Structure-properties-application relationships will be investigated in detail. Understanding the fundamental properties of these structures is crucial for designing and manufacturing products for emerging applications. Today, a more holistic understanding of the interplay between the structure, chemistry, and performance of wood and wood-derived materials is advancing historical applications of these materials. This new level of understanding also enables a myriad of new and exciting applications, which motivate this review. There are excellent reviews already on the classical topic of woody materials, and some recent reviews also cover new understanding of these materials as well as potential applications. This review will focus on the uniqueness of woody materials for three critical applications: green electronics, biological devices, and energy storage and bioenergy.

Wood-Derived Materials for Green Electronics, Biological Devices, and Energy Applications

Energy Technology Data Exchange (ETDEWEB)

Zhu, Hongli; Luo, Wei; Ciesielski, Peter N.; Fang, Zhiqiang; Zhu, J. Y.; Henriksson, Gunnar; Himmel, Michael E.; Hu, Liangbing

2016-08-24

goal of this study is to review the fundamental structures and chemistries of wood and wood-derived materials, which are essential for a wide range of existing and new enabling technologies. The scope of the review covers multiscale materials and assemblies of cellulose, hemicellulose, and lignin as well as other biomaterials derived from wood, in regard to their major emerging applications. Structure-properties-application relationships will be investigated in detail. Understanding the fundamental properties of these structures is crucial for designing and manufacturing products for emerging applications. Today, a more holistic understanding of the interplay between the structure, chemistry, and performance of wood and wood-derived materials is advancing historical applications of these materials. This new level of understanding also enables a myriad of new and exciting applications, which motivate this review. There are excellent reviews already on the classical topic of woody materials, and some recent reviews also cover new understanding of these materials as well as potential applications. This review will focus on the uniqueness of woody materials for three critical applications: green electronics, biological devices, and energy storage and bioenergy.

Synthesis Properties and Electron Spin Resonance Properties of Titanic Materials

International Nuclear Information System (INIS)

Cho, Jung Min; Lee, Jun; Kim, Tak Hee; Sun, Min Ho; Jang, Young Bae; Cho, Sung June

2009-01-01

Titanic materials were synthesized by hydrothermal method of TiO 2 anatase in 10M LiOH, 10M NaOH, and 14M KOH at 130 deg. C for 30 hours. Alkaline media were removed from the synthesized products using 0.1N HCl aqueous solution. The as-prepared samples were characterized by scanning electron microscope, transmission electron microscope, X-ray diffraction, Brunauer-Emmett-Teller isotherm, and electron spin resonance. Different shapes of synthesized products were observed through the typical electron microscope and indicated that the formation of the different morphologies depends on the treatment conditions of highly alkaline media. Many micropores were observed in the cubic or octahedral type of TiO 2 samples through the typical electron microscope and Langmuir adsorption-desorption isotherm of liquid nitrogen at 77 deg. K. Electron spin resonance studies have also been carried out to verify the existence of paramagnetic sites such as oxygen vacancies on the titania samples. The effect of alkali metal ions on the morphologies and physicochemical properties of nanoscale titania are discussed.

Physical properties of biological entities: an introduction to the ontology of physics for biology.

Directory of Open Access Journals (Sweden)

Daniel L Cook

Full Text Available As biomedical investigators strive to integrate data and analyses across spatiotemporal scales and biomedical domains, they have recognized the benefits of formalizing languages and terminologies via computational ontologies. Although ontologies for biological entities-molecules, cells, organs-are well-established, there are no principled ontologies of physical properties-energies, volumes, flow rates-of those entities. In this paper, we introduce the Ontology of Physics for Biology (OPB, a reference ontology of classical physics designed for annotating biophysical content of growing repositories of biomedical datasets and analytical models. The OPB's semantic framework, traceable to James Clerk Maxwell, encompasses modern theories of system dynamics and thermodynamics, and is implemented as a computational ontology that references available upper ontologies. In this paper we focus on the OPB classes that are designed for annotating physical properties encoded in biomedical datasets and computational models, and we discuss how the OPB framework will facilitate biomedical knowledge integration.

Physical properties of biological entities: an introduction to the ontology of physics for biology.

Science.gov (United States)

Cook, Daniel L; Bookstein, Fred L; Gennari, John H

2011-01-01

As biomedical investigators strive to integrate data and analyses across spatiotemporal scales and biomedical domains, they have recognized the benefits of formalizing languages and terminologies via computational ontologies. Although ontologies for biological entities-molecules, cells, organs-are well-established, there are no principled ontologies of physical properties-energies, volumes, flow rates-of those entities. In this paper, we introduce the Ontology of Physics for Biology (OPB), a reference ontology of classical physics designed for annotating biophysical content of growing repositories of biomedical datasets and analytical models. The OPB's semantic framework, traceable to James Clerk Maxwell, encompasses modern theories of system dynamics and thermodynamics, and is implemented as a computational ontology that references available upper ontologies. In this paper we focus on the OPB classes that are designed for annotating physical properties encoded in biomedical datasets and computational models, and we discuss how the OPB framework will facilitate biomedical knowledge integration. © 2011 Cook et al.

Electronic properties and phase transitions in low-dimensional semiconductors

International Nuclear Information System (INIS)

Panich, A M

2008-01-01

We present the first review of the current state of the literature on electronic properties and phase transitions in TlX and TlMX 2 (M = Ga, In; X = Se, S, Te) compounds. These chalcogenides belong to a family of the low-dimensional semiconductors possessing chain or layered structure. They are of significant interest because of their highly anisotropic properties, semi- and photoconductivity, nonlinear effects in their I-V characteristics (including a region of negative differential resistance), switching and memory effects, second harmonic optical generation, relaxor behavior and potential applications for optoelectronic devices. We review the crystal structure of TlX and TlMX 2 compounds, their transport properties under ambient conditions, experimental and theoretical studies of the electronic structure, transport properties and semiconductor-metal phase transitions under high pressure, and sequences of temperature-induced structural phase transitions with intermediate incommensurate states. The electronic nature of the ferroelectric phase transitions in the above-mentioned compounds, as well as relaxor behavior, nanodomains and possible occurrence of quantum dots in doped and irradiated crystals is discussed. (topical review)

Electronic properties of graphene antidot lattices

DEFF Research Database (Denmark)

Fürst, Joachim Alexander; Pedersen, Jesper Goor; Flindt, C.

2009-01-01

Graphene antidot lattices constitute a novel class of nano-engineered graphene devices with controllable electronic and optical properties. An antidot lattice consists of a periodic array of holes that causes a band gap to open up around the Fermi level, turning graphene from a semimetal...... into a semiconductor. We calculate the electronic band structure of graphene antidot lattices using three numerical approaches with different levels of computational complexity, efficiency and accuracy. Fast finite-element solutions of the Dirac equation capture qualitative features of the band structure, while full...

Magnetic and electronic properties of some actinide intermetallic compounds

International Nuclear Information System (INIS)

Yaar, Ilan

1992-06-01

The electronic structure and magnetic properties of the light actinide intermetallic compounds are often related to interplay between localized and itinerant (band like) behavior of the 5f- electrons. In the present work, the properties of some actinide, mainly Np, intermetallic compounds were studied by Mossbauer effect, ac and dc susceptibility, X-ray and Neutron diffraction techniques. 1. NpX 2 (X=Ga,Si) - Both compounds order ferromagnetically at TC=55(2) and 48(2) K respectively. A comparison of our data with the results for other NpX 2 (X=Al,As,Sb,Tl) compounds indicates that NpGa 2 is a highly localized 5f electron system, whereas in NpSi 2 the 5f electrons are partially delocalized. The magnetic properties of NpX 2 compounds can neither be consistently explained within the conventional crystal electric field picture (CEF) nor by takink into account hybridization dressing of local spin density models. 2. NpX 3 (X=Ga,Si,In,Al) in the cubic AuCu 3 (Pm3m) crystallographic structure - From the Mossbauer isomer shift (IS) data we argue that the Np ion in the NpX 3 family is close to the formal 3+ (5I 4 ) charge state. The magnetic moment of the Np in NpSi 3 is totally suppressed whereas in NpGa 3 and NpAl 3 a localized (narrow band) moment is established. However, in NpIn 3 at 4.2 K, a modulated magnetic moment (0-1.5μB) is observed. Comparing the magnetic behavior of the NpX 3 family (X=Si,Ge,Ga, Al,In and Sn), we find an impressive variation of the magnetic properties, from temperature independent paramagnetism (TIP), localized and modulated ordered moments, to the formation of a concentrated Kondo lattice. Hybridization of 5f electrons with ligand electrons appears to play a crucial role in establishing these magnetic properties. However, at present a consistent theoretical picture can not be drawn. 3. XFe 4 Al 8 (X=Ho,Np,U) spin galss (SG) systems in the ThMn 12 (I 4 /mmm) crystallographic structure - Localized and itinerant behaviour of the f electrons

Electronic and ground state properties of ThTe

Energy Technology Data Exchange (ETDEWEB)

Bhardwaj, Purvee, E-mail: purveebhardwaj@gmail.com; Singh, Sadhna, E-mail: drsadhna100@gmail.com [High Pressure Research Lab. Department of Physics Barkatullah University, Bhopal (MP) 462026 (India)

2016-05-06

The electronic properties of ThTe in cesium chloride (CsCl, B2) structure are investigated in the present paper. To study the ground state properties of thorium chalcogenide, the first principle calculations have been calculated. The bulk properties, including lattice constant, bulk modulus and its pressure derivative are obtained. The calculated equilibrium structural parameters are in good agreement with the available experimental and theoretical results.

Electron impact phenomena and the properties of gaseous ions

CERN Document Server

Field, F H; Massey, H S W; Brueckner, Keith A

1970-01-01

Electron Impact Phenomena and the Properties of Gaseous Ions, Revised Edition deals with data pertaining to electron impact and to molecular gaseous ionic phenomena. This book discusses electron impact phenomena in gases at low pressure that involve low-energy electrons, which result in ion formation. The text also describes the use of mass spectrometers in electron impact studies and the degree of accuracy obtained when measuring electron impact energies. This book also reviews relatively low speed electrons and the transitions that result in the ionization of the atomic system. This text the

A short comparison of electron and proton transfer processes in biological systems

International Nuclear Information System (INIS)

Bertrand, Patrick

2005-01-01

The main differences between electron and proton transfers that take place in biological systems are examined. The relation between the distance dependence of the rate constant and the mass of the transferred particle is analyzed in detail. Differences between the two processes have important consequences at the experimental level, which are discussed. The various mechanisms that ensure the coupling between electron and proton transfers are briefly described

Quantitative biological measurement in Transmission Electron Tomography

International Nuclear Information System (INIS)

Mantell, Judith M; Verkade, Paul; Arkill, Kenton P

2012-01-01

It has been known for some time that biological sections shrink in the transmission electron microscope from exposure to the electron beam. This phenomenon is especially important in Electron Tomography (ET). The effect on shrinkage of parameters such as embedding medium or sample type is less well understood. In addition anisotropic area shrinkage has largely been ignored. The intention of this study is to explore the shrinkage on a number of samples ranging in thickness from 200 nm to 500 nm. A protocol was developed to determine the shrinkage in area and thickness using the gold fiducials used in electron tomography. In brief: Using low dose philosophy on the section, a focus area was used prior to a separate virgin study area for a series of known exposures on a tilted sample. The shrinkage was determined by measurements on the gold beads from both sides of the section as determined by a confirmatory tomogram. It was found that the shrinkage in area (approximately to 90-95% of the original) and the thickness (approximately 65% of the original at most) agreed with pervious authors, but that a lmost all the shrinkage was in the first minute and that although the direction of the in-plane shrinkage (in x and y) was sometimes uneven the end result was consistent. It was observed, in general, that thinner samples showed more percentage shrinkage than thicker ones. In conclusion, if direct quantitative measurements are required then the protocol described should be used for all areas studied.

Quantitative biological measurement in Transmission Electron Tomography

Science.gov (United States)

Mantell, Judith M.; Verkade, Paul; Arkill, Kenton P.

2012-07-01

It has been known for some time that biological sections shrink in the transmission electron microscope from exposure to the electron beam. This phenomenon is especially important in Electron Tomography (ET). The effect on shrinkage of parameters such as embedding medium or sample type is less well understood. In addition anisotropic area shrinkage has largely been ignored. The intention of this study is to explore the shrinkage on a number of samples ranging in thickness from 200 nm to 500 nm. A protocol was developed to determine the shrinkage in area and thickness using the gold fiducials used in electron tomography. In brief: Using low dose philosophy on the section, a focus area was used prior to a separate virgin study area for a series of known exposures on a tilted sample. The shrinkage was determined by measurements on the gold beads from both sides of the section as determined by a confirmatory tomogram. It was found that the shrinkage in area (approximately to 90-95% of the original) and the thickness (approximately 65% of the original at most) agreed with pervious authors, but that a lmost all the shrinkage was in the first minute and that although the direction of the in-plane shrinkage (in x and y) was sometimes uneven the end result was consistent. It was observed, in general, that thinner samples showed more percentage shrinkage than thicker ones. In conclusion, if direct quantitative measurements are required then the protocol described should be used for all areas studied.

Fabrication and Electronic Properties of CZTSe

Energy Technology Data Exchange (ETDEWEB)

Bishop, Douglas M.; McCandless, Brian E.; Haight, Richard; Mitzi, David B.; Birkmire, Robert W.

2014-06-09

To solve the open circuit voltage limitation in Cu2ZnSn(SSe)4 further understanding of defects and the fundamental properties of the bulk material are needed. Although there are a number of literature reports of single crystals, the vast majority are made with a flux agent such as iodine which could potentially act as a dopant or affect defect properties in the material. In this report 2-5 mm single crystals of CZTSe of different compositions were achieved by solid state reaction of elements in a sealed ampoule below the melt temperature without a flux agent. The bulk composition of single crystals are compared to electronic and opto-electronic properties from Hall and photoluminescence (PL) measurements. Intergrain measurements showed record hole mobilities for pure CZTSe in excess of 100 cm2/Vs. PL intensity and uniformity were improved by removing inhomogeneities and surface phases through crystal polishing, followed by Br-methanol etching to remove polishing damage. Despite processing conditions more favorable to equilibrium crystal conditions, a broad PL peak is observed with significant luminescence below the band-gap similar to literature reports of band-tailing. A more detailed publication of results and further experiments will be reported in an upcoming Journal of Photovoltaics.

Mechanical properties of nanostructure of biological materials

Science.gov (United States)

Ji, Baohua; Gao, Huajian

2004-09-01

Natural biological materials such as bone, teeth and nacre are nanocomposites of protein and mineral with superior strength. It is quite a marvel that nature produces hard and tough materials out of protein as soft as human skin and mineral as brittle as classroom chalk. What are the secrets of nature? Can we learn from this to produce bio-inspired materials in the laboratory? These questions have motivated us to investigate the mechanics of protein-mineral nanocomposite structure. Large aspect ratios and a staggered alignment of mineral platelets are found to be the key factors contributing to the large stiffness of biomaterials. A tension-shear chain (TSC) model of biological nanostructure reveals that the strength of biomaterials hinges upon optimizing the tensile strength of the mineral crystals. As the size of the mineral crystals is reduced to nanoscale, they become insensitive to flaws with strength approaching the theoretical strength of atomic bonds. The optimized tensile strength of mineral crystals thus allows a large amount of fracture energy to be dissipated in protein via shear deformation and consequently enhances the fracture toughness of biocomposites. We derive viscoelastic properties of the protein-mineral nanostructure and show that the toughness of biocomposite can be further enhanced by the viscoelastic properties of protein.

Electronic transport properties of pentacene single crystals upon exposure to air

NARCIS (Netherlands)

Jurchescu, OD; Baas, J; Palstra, TTM; Jurchescu, Oana D.

2005-01-01

We report the effect of air exposure on the electronic properties of pentacene single crystals. Air can diffuse reversibly in and out of the crystals and influences the physical properties. We discern two competing mechanisms that modulate the electronic transport. The presence of oxygen increases

Machine learning of molecular electronic properties in chemical compound space

International Nuclear Information System (INIS)

Montavon, Grégoire; Müller, Klaus-Robert; Rupp, Matthias; Gobre, Vivekanand; Hansen, Katja; Tkatchenko, Alexandre; Vazquez-Mayagoitia, Alvaro; Anatole von Lilienfeld, O

2013-01-01

The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel and predictive structure–property relationships. Such relationships enable high-throughput screening for relevant properties in an exponentially growing pool of virtual compounds that are synthetically accessible. Here, we present a machine learning model, trained on a database of ab initio calculation results for thousands of organic molecules, that simultaneously predicts multiple electronic ground- and excited-state properties. The properties include atomization energy, polarizability, frontier orbital eigenvalues, ionization potential, electron affinity and excitation energies. The machine learning model is based on a deep multi-task artificial neural network, exploiting the underlying correlations between various molecular properties. The input is identical to ab initio methods, i.e. nuclear charges and Cartesian coordinates of all atoms. For small organic molecules, the accuracy of such a ‘quantum machine’ is similar, and sometimes superior, to modern quantum-chemical methods—at negligible computational cost. (paper)

Machine learning of molecular electronic properties in chemical compound space

Science.gov (United States)

Montavon, Grégoire; Rupp, Matthias; Gobre, Vivekanand; Vazquez-Mayagoitia, Alvaro; Hansen, Katja; Tkatchenko, Alexandre; Müller, Klaus-Robert; Anatole von Lilienfeld, O.

2013-09-01

The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identification of meaningful, novel and predictive structure-property relationships. Such relationships enable high-throughput screening for relevant properties in an exponentially growing pool of virtual compounds that are synthetically accessible. Here, we present a machine learning model, trained on a database of ab initio calculation results for thousands of organic molecules, that simultaneously predicts multiple electronic ground- and excited-state properties. The properties include atomization energy, polarizability, frontier orbital eigenvalues, ionization potential, electron affinity and excitation energies. The machine learning model is based on a deep multi-task artificial neural network, exploiting the underlying correlations between various molecular properties. The input is identical to ab initio methods, i.e. nuclear charges and Cartesian coordinates of all atoms. For small organic molecules, the accuracy of such a ‘quantum machine’ is similar, and sometimes superior, to modern quantum-chemical methods—at negligible computational cost.

Urban Biomining Meets Printable Electronics: End-To-End at Destination Biological Recycling and Reprinting

Science.gov (United States)

Rothschild, Lynn J. (Principal Investigator); Koehne, Jessica; Gandhiraman, Ram; Navarrete, Jesica; Spangle, Dylan

2017-01-01

Space missions rely utterly on metallic components, from the spacecraft to electronics. Yet, metals add mass, and electronics have the additional problem of a limited lifespan. Thus, current mission architectures must compensate for replacement. In space, spent electronics are discarded; on earth, there is some recycling but current processes are toxic and environmentally hazardous. Imagine instead an end-to-end recycling of spent electronics at low mass, low cost, room temperature, and in a non-toxic manner. Here, we propose a solution that will not only enhance mission success by decreasing upmass and providing a fresh supply of electronics, but in addition has immediate applications to a serious environmental issue on the Earth. Spent electronics will be used as feedstock to make fresh electronic components, a process we will accomplish with so-called 'urban biomining' using synthetically enhanced microbes to bind metals with elemental specificity. To create new electronics, the microbes will be used as 'bioink' to print a new IC chip, using plasma jet electronics printing. The plasma jet electronics printing technology will have the potential to use martian atmospheric gas to print and to tailor the electronic and chemical properties of the materials. Our preliminary results have suggested that this process also serves as a purification step to enhance the proportion of metals in the 'bioink'. The presence of electric field and plasma can ensure printing in microgravity environment while also providing material morphology and electronic structure tunabiity and thus optimization. Here we propose to increase the TRL level of the concept by engineering microbes to dissolve the siliceous matrix in the IC, extract copper from a mixture of metals, and use the microbes as feedstock to print interconnects using mars gas simulant. To assess the ability of this concept to influence mission architecture, we will do an analysis of the infrastructure required to execute

Structure, Electronic and Nonlinear Optical Properties of Furyloxazoles and Thienyloxazoles

International Nuclear Information System (INIS)

Dagli, Ozlem; Gok, Rabia; Bahat, Mehmet; Ozbay, Akif

2016-01-01

Geometry optimization, electronic and nonlinear optical properties of isomers of furyloxazole and thienyloxazole molecules are carried out at the B3LYP/6-311++G(2d,p) level. The conformational analysis of 12 compounds have been studied as a function of torsional angle between rings. Electronic and NLO properties such as dipole moment, energy gap, polarizability and first hyperpolarizability were also calculated. (paper)

Modelling low energy electron and positron tracks in biologically relevant media

International Nuclear Information System (INIS)

Blanco, F.; Munoz, A.; Almeida, D.; Ferreira da Silva, F.; Limao-Vieira, P.; Fuss, M.C.; Sanz, A.G.; Garcia, G.

2013-01-01

This colloquium describes an approach to incorporate into radiation damage models the effect of low and intermediate energy (0-100 eV) electrons and positrons, slowing down in biologically relevant materials (water and representative biomolecules). The core of the modelling procedure is a C++ computing programme named 'Low Energy Particle Track Simulation (LEPTS)', which is compatible with available general purpose Monte Carlo packages. Input parameters are carefully selected from theoretical and experimental cross section data and energy loss distribution functions. Data sources used for this purpose are reviewed showing examples of electron and positron cross section and energy loss data for interactions with different media of increasing complexity: atoms, molecules, clusters and condense matter. Finally, we show how such a model can be used to develop an effective dosimetric tool at the molecular level (i.e. nanodosimetry). Recent experimental developments to study the fragmentation induced in biologically material by charge transfer from neutrals and negative ions are also included. (authors)

Size-dependent electronic properties of metal nanostructures

Indian Academy of Sciences (India)

First page Back Continue Last page Overview Graphics. Size-dependent electronic properties of metal nanostructures. G.U. Kulkarni. Chemistry and Physics of Materials Unit. Jawaharlal Nehru Centre for Advanced Scientific Research. Bangalore, India. kulkarni@jncasr.ac.in.

Synthesis Properties and Electron Spin Resonance Properties of Titanic Materials (abstract)

Science.gov (United States)

Cho, Jung Min; Lee, Jun; Kim, Tak Hee; Sun, Min Ho; Jang, Young Bae; Cho, Sung June

2009-04-01

Titanic materials were synthesized by hydrothermal method of TiO2 anatase in 10M LiOH, 10M NaOH, and 14M KOH at 130° C for 30 hours. Alkaline media were removed from the synthesized products using 0.1N HCl aqueous solution. The as-prepared samples were characterized by scanning electron microscope, transmission electron microscope, X-ray diffraction, Brunauer-Emmett-Teller isotherm, and electron spin resonance. Different shapes of synthesized products were observed through the typical electron microscope and indicated that the formation of the different morphologies depends on the treatment conditions of highly alkaline media. Many micropores were observed in the cubic or octahedral type of TiO2 samples through the typical electron microscope and Langmuir adsorption-desorption isotherm of liquid nitrogen at 77° K. Electron spin resonance studies have also been carried out to verify the existence of paramagnetic sites such as oxygen vacancies on the titania samples. The effect of alkali metal ions on the morphologies and physicochemical properties of nanoscale titania are discussed.

Electronic properties of bromine-doped carbon nanotubes

CERN Document Server

Jhi, S H; Cohen, M L

2002-01-01

Intercalation of bromine molecules (Br2) into single-wall carbon nanotube (SWNT) ropes is studied using the ab initio pseudopotential density functional method. Electronic and vibrational properties of the SWNT and Br2 are studied for various bromine concentrations. A drastic change in the charge transfer, bromine stretching-mode, and bromine bond-length is observed when the bromine-bromine distance decreases. Calculated electronic structures show that, at high bromine concentrations, the bromine ppsigma level broadens due to the interbromine interaction. These states overlap with the electronic bands of the SWNT near the Fermi level which results in a substantial charge transfer from carbon to bromine.

Electronic transport properties of nanostructured MnSi-films

Science.gov (United States)

Schroeter, D.; Steinki, N.; Scarioni, A. Fernández; Schumacher, H. W.; Süllow, S.; Menzel, D.

2018-05-01

MnSi, which crystallizes in the cubic B20 structure, shows intriguing magnetic properties involving the existence of skyrmions in the magnetic phase diagram. Bulk MnSi has been intensively investigated and thoroughly characterized, in contrast to MnSi thin film, which exhibits widely varying properties in particular with respect to electronic transport. In this situation, we have set out to reinvestigate the transport properties in MnSi thin films by means of studying nanostructure samples. In particular, Hall geometry nanostructures were produced to determine the intrinsic transport properties.

Electronic and optical properties of finite carbon nanotubes in an electric field

International Nuclear Information System (INIS)

Chen, R B; Lee, C H; Chang, C P; Lin, M F

2007-01-01

The effects, caused by the geometric structure and an electric field (E), on the electronic and optical properties of quasi-zero-dimensional finite carbon nanotubes are explored by employing the tight-binding model coupled with curvature effects. Electronic properties (state energies, symmetry of electronic states, energy spacing and state degeneracy) are significantly affected by the magnitude and the direction of the electric field and the geometric structure (radius, length and chirality). The electric field, by lowering the symmetry of finite carbon nanotubes, modifies the electronic properties. Thus, the optical excitation spectra, excited by electric polarization parallel to the nanotube axis, exhibit rich delta-function-like peaks, which reveal the characteristics of the electronic properties. Therefore it follows that geometric structure and E influence the low-energy absorption spectra, i.e. the change of frequency of the first peak, the alternation of the peak height and the production of the new peaks. There are more absorption peaks when E is oriented closer to the cross-section plane. Moreover, the very complicated optical absorption spectra are characteristic for the individual chiral carbon nanotube due to its specific geometric structure. Above all, the predicted absorption spectra and the associated electronic properties could be verified by optical measurements

Electron spin interactions in chemistry and biology fundamentals, methods, reactions mechanisms, magnetic phenomena, structure investigation

CERN Document Server

Likhtenshtein, Gertz

2016-01-01

This book presents the versatile and pivotal role of electron spin interactions in nature. It provides the background, methodologies and tools for basic areas related to spin interactions, such as spin chemistry and biology, electron transfer, light energy conversion, photochemistry, radical reactions, magneto-chemistry and magneto-biology. The book also includes an overview of designing advanced magnetic materials, optical and spintronic devices and photo catalysts. This monograph appeals to scientists and graduate students working in the areas related to spin interactions physics, biophysics, chemistry and chemical engineering.

Electronic transport properties of phenylacetylene molecular junctions

International Nuclear Information System (INIS)

Liu Wen; Cheng Jie; Yan Cui-Xia; Li Hai-Hong; Wang Yong-Juan; Liu De-Sheng

2011-01-01

Electronic transport properties of a kind of phenylacetylene compound— (4-mercaptophenyl)-phenylacetylene are calculated by the first-principles method in the framework of density functional theory and the nonequilibrium Green's function formalism. The molecular junction shows an obvious rectifying behaviour at a bias voltage larger than 1.0 V. The rectification effect is attributed to the asymmetry of the interface contacts. Moreover, at a bias voltage larger than 2.0 V, which is not referred to in a relevant experiment [Fang L, Park J Y, Ma H, Jen A K Y and Salmeron M 2007 Langmuir 23 11522], we find a negative differential resistance phenomenon. The negative differential resistance effect may originate from the change of the delocalization degree of the molecular orbitals induced by the bias. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Fundamental Technical Elements of Freeze-fracture/Freeze-etch in Biological Electron Microscopy

Science.gov (United States)

Freeze-fracture/freeze-etch describes a process whereby specimens, typically biological or nanomaterial in nature, are frozen, fractured, and replicated to generate a carbon/platinum "cast" intended for examination by transmission electron microscopy. Specimens are subjected to u...

Elastic properties and electron transport in InAs nanowires

Energy Technology Data Exchange (ETDEWEB)

Migunov, Vadim

2013-02-22

The electron transport and elastic properties of InAs nanowires grown by chemical vapor deposition on InAs (001) substrate were studied experimentally, in-situ in a transmission electron microscope (TEM). A TEM holder allowing the measurement of a nanoforce while simultaneous imaging nanowire bending was used. Diffraction images from local areas of the wire were recorded to correlate elastic properties with the atomic structure of the nanowires. Another TEM holder allowing the application of electrical bias between the nanowire and an apex of a metallic needle while simultaneous imaging the nanowire in TEM or performing electron holography was used to detect mechanical vibrations in mechanical study or holographical observation of the nanowire inner potential in the electron transport studies. The combination of the scanning probe methods with TEM allows to correlate the measured electric and elastic properties of the nanowires with direct identification of their atomic structure. It was found that the nanowires have different atomic structures and different stacking fault defect densities that impacts critically on the elastic properties and electric transport. The unique methods, that were applied in this work, allowed to obtain dependencies of resistivity and Young's modulus of left angle 111 right angle -oriented InAs nanowires on defect density and diameter. It was found that the higher is the defect density the higher are the resistivity and the Young's modulus. Regarding the resistivity, it was deduced that the stacking faults increase the scattering of the electrons in the nanowire. These findings are consistent with the literature, however, the effect described by the other groups is not so pronounced. This difference can be attributed to the significant incompleteness of the physical models used for the data analysis. Regarding the elastic modulus, there are several mechanisms affecting the elasticity of the nanowires discussed in the thesis. It

Electrical properties of irradiated PVA film by using ion/electron beam

Science.gov (United States)

Abdelrahman, M. M.; Osman, M.; Hashhash, A.

2016-02-01

Ion/electron beam bombardment has shown great potential for improving the surface properties of polymers. Low-energy charged (ion/electron) beam irradiation of polymers is a good technique to modify properties such as electrical conductivity, structural behavior, and their mechanical properties. This paper reports on the effect of nitrogen and electron beam irradiation on the electrical properties of polyvinyl alcohol (PVA) films. PVA films of 4 mm were exposed to a charged (ion/electron) beam for different treatment times (15, 30, and 60 minutes); the beam was produced from a dual beam source using nitrogen gas with the other ion/electron source parameters optimized. The dielectric loss tangent tan δ , electrical conductivity σ , and dielectric constant ɛ ^' } in the frequency range 100 Hz-100 kHz were measured at room temperature. The variation of dielectric constant and loss tangent as a function of frequency was also studied at room temperature. The dielectric constant was found to be strongly dependent on frequency for both ion and electron beam irradiation doses. The real (ɛ ^' }) and imaginary (ɛ ^' ' }) parts of the dielectric constant decreased with frequency for all irradiated and non-irradiated samples. The AC conductivity showed an increase with frequency for all samples under the influence of both ion and electron irradiation for different times. Photoluminescence (PL) spectral changes were also studied. The formation of clusters and defects (which serve as non-radiative centers on the polymer surface) is confirmed by the decrease in the PL intensity.

Electronic Structure and Optical Properties Of EuIn2P2

KAUST Repository

Singh, Nirpendra

2011-10-25

The electronic structures and, optical and magneto‐optical properties of a newly found Zintl compound EuIn2P2 have been investigated within the density‐functional theory using the highly precise full‐potential linear‐augmented‐plane‐wave method. Results of detailed investigation of the electronic structure and related properties are reported.

Equilibrium and stability properties of relativistic electron rings and E-layers

International Nuclear Information System (INIS)

Uhm, H.

1976-01-01

Equilibrium and stability properties of magnetically confined partially-neutralized thin electron ring and E-layer are investigated using the Vlasov-Maxwell equations. The analysis is carried out within the context of the assumption that the minor dimensions (a,b) of the system are much less than the collisionless skin depth (c/antiω/sub p/). The equilibrium configuration of the E-layer is assumed to be an infinitely long, azimuthally symmetric hollow electron beam which is aligned parallel to a uniform axial magnetic field. On the other hand, the electron ring is located at the midplane of an externally imposed mirror field which acts to confine the ring both axially and radially. The equilibrium properties of the E-layer and electron ring are obtained self-consistently for several choices of equilibrium electron distribution function. The negative-mass instability analysis is carried out for the relativistic E-layer equilibrium in which all of the electrons have the same transverse energy and a spread in canonical angular momentum, assuming a fixed ion background. The ion resonance instability properties are investigated for a relativistic nonneutral E-layer aligned parallel to a uniform magnetic field and located between two ground coaxial cylindrical conductors. The stability properties of a nonrelativistic electron ring is investigated within the framework of the linearized Vlasov-Poisson equations. The dispersion relation is obtained for the self-consistent electron distribution function in which all electrons have the same value of energy an the same value of canonical angular momentum. The positive ions in the electron ring are assumed to form an immobile partially neutralizing background. The stability criteria as well as the instability growth rates are derived and discussed including the effect of geometrical configuration of the system. Equilibrium space-charge effects play a significant role in stability behavior

Structural and Biological Assessment of Zinc Doped Hydroxyapatite Nanoparticles

OpenAIRE

Popa , Cristina ,; Deniaud , Aurélien; Michaud-Soret , Isabelle; Guégan , Régis; Motelica-Heino , Mikael; Predoi , Daniela

2016-01-01

International audience; The aim of the current research work was to study the physicochemical and biological properties of synthesized zinc doped hydroxyapatite (ZnHAp) nanoparticles with Zn concentrations í µí±¥ Zn = 0 (HAp), í µí±¥ Zn = 0.07 (7ZnHAp), and í µí±¥ Zn = 0.1 (10ZnHAp) for potential use in biological applications. The morphology, size, compositions, and incorporation of zinc into hydroxyapatite were characterized by scanning electron microscopy (SEM), transmission electron micro...

Stability, electronic and thermodynamic properties of aluminene from first-principles calculations

Energy Technology Data Exchange (ETDEWEB)

Yuan, Junhui [School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China); Yu, Niannian [School of Science, Wuhan University of Technology, Wuhan, Hubei 430070 (China); Xue, Kanhao, E-mail: xkh@hust.edu.cn [School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China); Miao, Xiangshui [School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China)

2017-07-01

Highlights: • We have predicted two NEW stable phases of atomic layer aluminum, buckled and 8-Pmmn aluminene. • We have revealed the electronic structures and bonding characteristics of aluminene. • Thermodynamic properties of aluminene were investigated based on phonon properties. - Abstract: Using first-principles calculations based on density functional theory (DFT), we have investigated the structure stability and electronic properties of both buckled and 8-Pmmn phase aluminene. Phonon dispersion analysis reveals that the buckled and 8-Pmmn aluminene are dynamically stable. The band structure shows that both the buckled and 8-Pmmn aluminene exhibit metallic behavior. Finally, the thermodynamic properties are investigated based on phonon properties.

Stability, electronic and thermodynamic properties of aluminene from first-principles calculations

International Nuclear Information System (INIS)

Yuan, Junhui; Yu, Niannian; Xue, Kanhao; Miao, Xiangshui

2017-01-01

Highlights: • We have predicted two NEW stable phases of atomic layer aluminum, buckled and 8-Pmmn aluminene. • We have revealed the electronic structures and bonding characteristics of aluminene. • Thermodynamic properties of aluminene were investigated based on phonon properties. - Abstract: Using first-principles calculations based on density functional theory (DFT), we have investigated the structure stability and electronic properties of both buckled and 8-Pmmn phase aluminene. Phonon dispersion analysis reveals that the buckled and 8-Pmmn aluminene are dynamically stable. The band structure shows that both the buckled and 8-Pmmn aluminene exhibit metallic behavior. Finally, the thermodynamic properties are investigated based on phonon properties.

The thermal and mechanical properties of electron beam-irradiated polylactide

International Nuclear Information System (INIS)

Kuk, In Seol; Jung, Chan Hee; Hwang, In Tae; Choi, Jae Hak; Nho, Young Chang

2010-01-01

The effect of electron beam irradiation on the thermal and mechanical properties of polylactide (PLA) was investigated in this research. PLA films were irradiated by electron beams at different absorption doses ranging from 20 to 200 kGy. The thermal and mechanical properties of the irradiated PLA films were investigated by means of differential scanning calorimeter, thermogravimetric analyzer, universal testing machine, dynamic mechanical analyzer, and thermal mechanical analyzer. The results revealed that the chain scission of the PLA predominated over the crosslinking during the irradiation, which considerably deteriorated the thermal and mechanical properties of the PLA

Electronic properties of a biased graphene bilayer

International Nuclear Information System (INIS)

Castro, Eduardo V; Lopes dos Santos, J M B; Novoselov, K S; Morozov, S V; Geim, A K; Peres, N M R; Nilsson, Johan; Castro Neto, A H; Guinea, F

2010-01-01

We study, within the tight-binding approximation, the electronic properties of a graphene bilayer in the presence of an external electric field applied perpendicular to the system-a biased bilayer. The effect of the perpendicular electric field is included through a parallel plate capacitor model, with screening correction at the Hartree level. The full tight-binding description is compared with its four-band and two-band continuum approximations, and the four-band model is shown to always be a suitable approximation for the conditions realized in experiments. The model is applied to real biased bilayer devices, made out of either SiC or exfoliated graphene, and good agreement with experimental results is found, indicating that the model is capturing the key ingredients, and that a finite gap is effectively being controlled externally. Analysis of experimental results regarding the electrical noise and cyclotron resonance further suggests that the model can be seen as a good starting point for understanding the electronic properties of graphene bilayer. Also, we study the effect of electron-hole asymmetry terms, such as the second-nearest-neighbour hopping energies t' (in-plane) and γ 4 (inter-layer), and the on-site energy Δ.

A national facility for biological cryo-electron microscopy.

Science.gov (United States)

Saibil, Helen R; Grünewald, Kay; Stuart, David I

2015-01-01

Three-dimensional electron microscopy is an enormously powerful tool for structural biologists. It is now able to provide an understanding of the molecular machinery of cells, disease processes and the actions of pathogenic organisms from atomic detail through to the cellular context. However, cutting-edge research in this field requires very substantial resources for equipment, infrastructure and expertise. Here, a brief overview is provided of the plans for a UK national three-dimensional electron-microscopy facility for integrated structural biology to enable internationally leading research on the machinery of life. State-of-the-art equipment operated with expert support will be provided, optimized for both atomic-level single-particle analysis of purified macromolecules and complexes and for tomography of cell sections. The access to and organization of the facility will be modelled on the highly successful macromolecular crystallography (MX) synchrotron beamlines, and will be embedded at the Diamond Light Source, facilitating the development of user-friendly workflows providing near-real-time experimental feedback.

Imaging and elemental mapping of biological specimens with a dual-EDS dedicated scanning transmission electron microscope

Science.gov (United States)

Wu, J.S.; Kim, A. M.; Bleher, R.; Myers, B.D.; Marvin, R. G.; Inada, H.; Nakamura, K.; Zhang, X.F.; Roth, E.; Li, S.Y.; Woodruff, T. K.; O'Halloran, T. V.; Dravid, Vinayak P.

2013-01-01

A dedicated analytical scanning transmission electron microscope (STEM) with dual energy dispersive spectroscopy (EDS) detectors has been designed for complementary high performance imaging as well as high sensitivity elemental analysis and mapping of biological structures. The performance of this new design, based on a Hitachi HD-2300A model, was evaluated using a variety of biological specimens. With three imaging detectors, both the surface and internal structure of cells can be examined simultaneously. The whole-cell elemental mapping, especially of heavier metal species that have low cross-section for electron energy loss spectroscopy (EELS), can be faithfully obtained. Optimization of STEM imaging conditions is applied to thick sections as well as thin sections of biological cells under low-dose conditions at room- and cryogenic temperatures. Such multimodal capabilities applied to soft/biological structures usher a new era for analytical studies in biological systems. PMID:23500508

Local Electronic And Dielectric Properties at Nanosized Interfaces

Energy Technology Data Exchange (ETDEWEB)

Bonnell, Dawn A. [Univ. of Pennsylvania, Philadelphia, PA (United States)

2015-02-23

Final Report to the Department of Energy for period 6/1/2000 to 11/30/2014 for Grant # DE-FG02-00ER45813-A000 to the University of Pennsylvania Local Electronic And Dielectric Properties at Nanosized Interfaces PI: Dawn Bonnell The behavior of grain boundaries and interfaces has been a focus of fundamental research for decades because variations of structure and composition at interfaces dictate mechanical, electrical, optical and dielectric properties in solids. Similarly, the consequence of atomic and electronic structures of surfaces to chemical and physical interactions are critical due to their implications to catalysis and device fabrication. Increasing fundamental understanding of surfaces and interfaces has materially advanced technologies that directly bear on energy considerations. Currently, exciting developments in materials processing are enabling creative new electrical, optical and chemical device configurations. Controlled synthesis of nanoparticles, semiconducting nanowires and nanorods, optical quantum dots, etc. along with a range of strategies for assembling and patterning nanostructures portend the viability of new devices that have the potential to significantly impact the energy landscape. As devices become smaller the impact of interfaces and surfaces grows geometrically. As with other nanoscale phenomena, small interfaces do not exhibit the same properties as do large interfaces. The size dependence of interface properties had not been explored and understanding at the most fundamental level is necessary to the advancement of nanostructured devices. An equally important factor in the behavior of interfaces in devices is the ability to examine the interfaces under realistic conditions. For example, interfaces and boundaries dictate the behavior of oxide fuel cells which operate at extremely high temperatures in dynamic high pressure chemical environments. These conditions preclude the characterization of local properties during fuel cell

Standards, Data Exchange and Intellectual Property Rights in Systems Biology

DEFF Research Database (Denmark)

van Zimmeren, Esther; Rutz, Berthold; Minssen, Timo

2016-01-01

” of scientists. In 2015, Biotechnology Journal published a report from an expert meeting on “Synthetic Biology & Intellectual Property Rights” organized by the Danish Agency for Science, Technology and Innovation sponsored by the European Research Area Network (ERA-Net) in Synthetic Biology (ERASynBio), in which...... we provided a number of recommendations for a variety of stakeholders. The current article offers some deeper reflections about the interface between IPRs, standards and data exchange in Systems Biology resulting from an Expert Meeting funded by another ERA-Net, ERASysAPP. The meeting brought...... together experts and stakeholders (e.g. scientists, company representatives, officials from public funding organizations) in systems biology (SysBio) from different countries.  Despite the different profiles of the stakeholders at the meeting and the variety of interests, many concerns and opinions were...

Carbon nanotube on Si(001): structural and electronic properties

International Nuclear Information System (INIS)

Orellana, W.; Fazzio, A.; Miwa, R.W.

2003-01-01

Full text: The promising nanoscale technology based on carbon nanotubes has attracted much attention due to the unique electronic, chemical and mechanical properties of the nanotubes. Single-wall carbon nanotubes (SWCNs) provide an ideal atomically uniform one dimensional (1D) conductors, having a strong electronic confinement around its circumference, which can be retained up to room temperature[1]. This interesting property may lead one to consider SWCNs as 1D conductors for the development of nanoscale electronic devices. In this work the structural and electronic properties of the contact between a metallic (6,6) SWCN adsorbed on a silicon (001) surface are studied from first-principles total-energy calculations. We consider two adsorption sites for the tube on the Si(001) surface: on the top of the Si-dimer rows and on the surface 'trench' between two consecutive dimer rows. Our results show a chemical bond between the nanotube and Si(001) when the tube is located along the 'trench', which corresponds to the only bound structure. We find a binding energy per tube length of 0.21 eV/angstrom. We also verified that the binding energy depends on the rotation of the tube. Typically, a rotation of 15 deg can reduce the binding energy up to 0.07 eV/angstrom. Our calculated electronic properties indicate that the most stable structure shows a subband associated to the tube/surface bond that cross the Fermi level. This result indicates an enhanced metallic behavior along the tube/surface contact characterizing a 1D quantum wire. The charge transfer between the Si surface and the tube is also discussed. [1] Z. Yao, C. Dekker, and P. Avouris in Carbon Nanotubes, M. S. Dresselhaus, G. Dresselhaus, and P. Avouris Eds., (Springer, Berlin 2001), p. 147. (author)

Electron beam crosslinked PVC : structure property relationships

International Nuclear Information System (INIS)

Gupta, Neeraj K.; Sabharwal, Sunil

2001-01-01

PVC is used extensively for its insulating properties for the manufacture of wires and cables and for other applications. Its gradual degradation, oxidation and even dehydro chlorination restricts use for long lasting period in installations such as high temperature zones, underground cables, communication systems, electro-nuclear facilities, etc. The technological properties and performance characteristics of PVC based insulation can be improved via crosslinking by high-energy electrons. PVC is however a polymer, which on irradiation predominantly undergoes degradation. To avoid degradation, it needs to be compounded with sensitizing agents or multifunctional monomers so that crosslinking is the predominant reaction. Radiation cross linkable formulations are complex mixtures of resin and various additives incorporated for achieving desired technological and performance characteristics, ease of processing and improving quality. The proper choice of additives and sensitizing agents enable low dose requirements for efficient crosslinking and improvements in various technological properties. The purposes of this work was to investigate the effect of using a binary sensitizer blend of a trifunctional monomer and a rubber in PVC, and develop suitable electron beam cross linkable formulations for wire insulation. This paper presents some aspects of the investigations and development of insulation demonstrated at industrial scale

Dynamical "in situ" observation of biological samples using variable pressure scanning electron microscope

Czech Academy of Sciences Publication Activity Database

Neděla, Vilém

2008-01-01

Roč. 126, - (2008), 012046:1-4 ISSN 1742-6588. [Electron Microscopy and Analysis Group Conference 2007 (EMAG 2007). Glasgow, 03.09.2007-07.09.2007] R&D Projects: GA ČR(CZ) GA102/05/0886; GA AV ČR KJB200650602 Institutional research plan: CEZ:AV0Z20650511 Keywords : biological sample * VP-SEM * dynamical experiments Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering

Evaluation of biological properties and clinical effectiveness of Aloe vera: A systematic review

Science.gov (United States)

Radha, Maharjan H.; Laxmipriya, Nampoothiri P.

2014-01-01

Aloe vera (蘆薈 lú huì) is well known for its considerable medicinal properties. This plant is one of the richest natural sources of health for human beings coming. The chemistry of the plant has revealed the presence of more than 200 different biologically active substances. Many biological properties associated with Aloe species are contributed by inner gel of the leaves. Most research has been centralized on the biological activities of the various species of Aloe, which include antibacterial and antimicrobial activities of the nonvolatile constituents of the leaf gel. Aloe species are widely distributed in the African and the eastern European continents, and are spread almost throughout the world. The genus Aloe has more than 400 species but few, such as A. vera, Aloe ferox, and Aloe arborescens, are globally used for trade. A. vera has various medicinal properties such as antitumor, antiarthritic, antirheumatoid, anticancer, and antidiabetic properties. In addition, A. vera has also been promoted for constipation, gastrointestinal disorders, and for immune system deficiencies. However, not much convincing information is available on properties of the gel. The present review focuses on the detailed composition of Aloe gel, its various phytocomponents having various biological properties that help to improve health and prevent disease conditions. PMID:26151005

Electronic properties of single-molecule junction: Effect of the molecular distortion

International Nuclear Information System (INIS)

Gao, W.; Zhao, M.; Jiang, Q.

2009-01-01

For a model system consisting of a benzenedithio (BDT) molecule sandwiched between two Au plates, the electronic properties as a function of different BDT geometry are investigated using density functional theory. The distorted BDT structures are got through stretching the electrode distance. The corresponding electronic properties, including the spatial distribution of the frontier orbits, the gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital levels and density of states at the Fermi energy are determined. It reveals that the molecular distortion essentially determines electronic structures. The result should be beneficial to understand the stress-dependent or structure-dependent transport mechanism of electrons of the BDT junction.

Electronic and Optical Properties of Twisted Bilayer Graphene

Science.gov (United States)

Huang, Shengqiang

The ability to isolate single atomic layers of van der Waals materials has led to renewed interest in the electronic and optical properties of these materials as they can be fundamentally different at the monolayer limit. Moreover, these 2D crystals can be assembled together layer by layer, with controllable sequence and orientation, to form artificial materials that exhibit new features that are not found in monolayers nor bulk. Twisted bilayer graphene is one such prototype system formed by two monolayer graphene layers placed on top of each other with a twist angle between their lattices, whose electronic band structure depends on the twist angle. This thesis presents the efforts to explore the electronic and optical properties of twisted bilayer graphene by Raman spectroscopy and scanning tunneling microscopy measurements. We first synthesize twisted bilayer graphene with various twist angles via chemical vapor deposition. Using a combination of scanning tunneling microscopy and Raman spectroscopy, the twist angles are determined. The strength of the Raman G peak is sensitive to the electronic band structure of twisted bilayer graphene and therefore we use this peak to monitor changes upon doping. Our results demonstrate the ability to modify the electronic and optical properties of twisted bilayer graphene with doping. We also fabricate twisted bilayer graphene by controllable stacking of two graphene monolayers with a dry transfer technique. For twist angles smaller than one degree, many body interactions play an important role. It requires eight electrons per moire unit cell to fill up each band instead of four electrons in the case of a larger twist angle. For twist angles smaller than 0.4 degree, a network of domain walls separating AB and BA stacking regions forms, which are predicted to host topologically protected helical states. Using scanning tunneling microscopy and spectroscopy, these states are confirmed to appear on the domain walls when inversion

Structural and electronic properties of GaAsBi

International Nuclear Information System (INIS)

Achour, H.; Louhibi, S.; Amrani, B.; Tebboune, A.; Sekkal, N.

2008-05-01

The structural and electronic properties of the GaAs 1-x Bi x ternary alloy are investigated by means of two first principles and full potential methods, the linear augmented plane waves (FPLAPW) method and a recent version of the full potential linear muffin-tin orbitals method (FPLMTO) which enables an accurate treatment of the interstitial regions. In particular, we have found that the maximal GaBi mole fraction x for which GaBixAs 1-x remains a semiconductor is probably around x = 0.5. The electronic properties of (GaAs) m /(GaBi) n quantum well superlattices (SLs) have also been calculated and it is found that such SLs are semiconductors when m is larger or equal to n. (author)

First principles study of electronic properties, interband transitions and electron energy loss of α-graphyne

Science.gov (United States)

Behzad, Somayeh

2016-04-01

The electronic and optical properties of α-graphyne sheet are investigated by using density functional theory. The results confirm that α-graphyne sheet is a zero-gap semimetal. The optical properties of the α-graphyne sheet such as dielectric function, refraction index, electron energy loss function, reflectivity, absorption coefficient and extinction index are calculated for both parallel and perpendicular electric field polarizations. The optical spectra are strongly anisotropic along these two polarizations. For (E ∥ x), absorption edge is at 0 eV, while there is no absorption below 8 eV for (E ∥ z).

Electronic properties of hafnium oxide: A contribution from defects and traps

Energy Technology Data Exchange (ETDEWEB)

Gritsenko, Vladimir A., E-mail: grits@isp.nsc.ru; Perevalov, Timofey V.; Islamov, Damir R., E-mail: damir@isp.nsc.ru

2016-02-15

In the present article, we give a review of modern data and latest achievements pertaining to the study of electronic properties of oxygen vacancies in hafnium oxide. Hafnium oxide is a key dielectric for use in many advanced silicon devices. Oxygen vacancies in hafnium oxide largely determine the electronic properties of the material. We show that the electronic transitions between the states due to oxygen vacancies largely determine the optical absorption and luminescent properties of hafnium oxide. We discuss the role of oxygen vacancies as traps that facilitate charge transport in hafnium oxide films. Also, we demonstrate the fact that the electrical conductivity in hafnium oxide is controlled by the phonon-assisted tunnelling of charge carriers between traps that were identified as oxygen vacancies.

ELECTRONIC PUBLISHING AND THE EVOLVING INTERNATIONAL INTELLECTUAL PROPERTY REGIME

OpenAIRE

D. Langenberg

2000-01-01

As we leave the Industrial Age behind us and move into the Information Age, the transition from “bricks and mortar” commerce to electronic commerce and from paper to electronic publishing pose major challenges for international intellectual property regimes. Electronic commerce has taken off. Whatever concerns about consumer acceptance there were five years ago have given way to “click and mortar” business models where e-commerce has an established role complementing traditional commerce. The...

Electrical properties of gallium arsenide irradiated with electrons and neutrons

International Nuclear Information System (INIS)

Kol'chenko, T.I.; Lomako, V.M.

1975-01-01

A study was made of changes in the electrical properties of GaAs doped with Te, S, Se, Si, Ge, Sn (n 0 approximately 10 16 -10 18 cm -3 ) and irradiated either with 2.5-28 MeV electrons or with fast reactor neutrons. An analysis of changes in the electron density indicated that the rate of carrier removal by electron bombardment was independent of the dopant but was governed by isolated radiation defects. The change in the mobility due to irradiation with 2.5-10 MeV electrons was also governed by isolated defects. When the electron energy was increased to 28 MeV the main contribution to the change in the mobility was made by defect clusters. In the neutron-irradiation case the changes in the carrier density and mobility were mainly due to defect clusters and the nature of changes in the electrical properties was again independent of the dopant

The effect of impurities on the electronic properties of MgO

Energy Technology Data Exchange (ETDEWEB)

Jalili, Seifollah [Department of Chemistry, K.N. Toosi University of Technology, P.O. Box 16315-1618, Tehran (Iran, Islamic Republic of); Computational Physical Sciences Research Laboratory, Department of Nano-Science, Institute for Studies in Theoretical Physics and Mathematics (IPM), P.O. Box 19395-5531, Tehran (Iran, Islamic Republic of)], E-mail: sjalili@nano.ipm.ac.ir; Majidi, Roya [Department of Physics, Shahid Beheshti University, Tehran (Iran, Islamic Republic of)

2008-10-01

The effect of impurities on the electronic properties of MgO is investigated using the full potential linearized augmented plane-wave plus local-orbitals method based on density functional theory. The electronic band structures and density of states of MgO in the presence of Ca, Li, and Na impurities were calculated. It is found that increasing the amount of Ca impurity decreases the energy band gap and increases the width of the upper part of the valence band. Some of the considered impurities (Li and Na) change the electronic properties of MgO extensively.

The effect of impurities on the electronic properties of MgO

International Nuclear Information System (INIS)

Jalili, Seifollah; Majidi, Roya

2008-01-01

The effect of impurities on the electronic properties of MgO is investigated using the full potential linearized augmented plane-wave plus local-orbitals method based on density functional theory. The electronic band structures and density of states of MgO in the presence of Ca, Li, and Na impurities were calculated. It is found that increasing the amount of Ca impurity decreases the energy band gap and increases the width of the upper part of the valence band. Some of the considered impurities (Li and Na) change the electronic properties of MgO extensively

Density functional study of : Electronic and optical properties

Indian Academy of Sciences (India)

K C Bhamu

3Department of Physics, Swami Keshvanand Insitute of Technology, Management and Gramothan, ... Published online 20 June 2017. Abstract. This paper focusses on the electronic and optical properties of scandium-based silver delafossite.

Electronic and optical properties of lead iodide

DEFF Research Database (Denmark)

Ahuja, R.; Arwin, H.; Ferreira da Silva, A.

2002-01-01

The electronic properties and the optical absorption of lead iodide (PbI2) have been investigated experimentally by means of optical absorption and spectroscopic ellipsometry, and theoretically by a full-potential linear muffin-tin-orbital method. PbI2 has been recognized as a very promising...

Proton disorder in cubic ice: Effect on the electronic and optical properties

International Nuclear Information System (INIS)

Garbuio, Viviana; Pulci, Olivia; Cascella, Michele; Kupchak, Igor; Seitsonen, Ari Paavo

2015-01-01

The proton disorder in ice has a key role in several properties such as the growth mode, thermodynamical properties, and ferroelectricity. While structural phase transitions from proton disordered to proton ordered ices have been extensively studied, much less is known about their electronic and optical properties. Here, we present ab initio many body perturbation theory-based calculations of the electronic and optical properties of cubic ice at different levels of proton disorder. We compare our results with those from liquid water, that acts as an example of a fully (proton- and oxygen-)disordered system. We find that by increasing the proton disorder, a shrinking of the electronic gap occurs in ice, and it is smallest in the liquid water. Simultaneously, the excitonic binding energy decreases, so that the final optical gaps result to be almost independent on the degree of proton disorder. We explain these findings as an interplay between the local dipolar disorder and the electronic correlation

A new series of two-dimensional silicon crystals with versatile electronic properties

Science.gov (United States)

Chae, Kisung; Kim, Duck Young; Son, Young-Woo

2018-04-01

Silicon (Si) is one of the most extensively studied materials owing to its significance to semiconductor science and technology. While efforts to find a new three-dimensional (3D) Si crystal with unusual properties have made some progress, its two-dimensional (2D) phases have not yet been explored as much. Here, based on a newly developed systematic ab initio materials searching strategy, we report a series of novel 2D Si crystals with unprecedented structural and electronic properties. The new structures exhibit perfectly planar outermost surface layers of a distorted hexagonal network with their thicknesses varying with the atomic arrangement inside. Dramatic changes in electronic properties ranging from semimetal to semiconducting with indirect energy gaps and even to one with direct energy gaps are realized by varying thickness as well as by surface oxidation. Our predicted 2D Si crystals with flat surfaces and tunable electronic properties will shed light on the development of silicon-based 2D electronics technology.

RGB color coded images in scanning electron microscopy of biological surfaces

Czech Academy of Sciences Publication Activity Database

Kofroňová, Olga; Benada, Oldřich

2017-01-01

Roč. 61, č. 3 (2017), s. 349-352 ISSN 0001-723X R&D Projects: GA MŠk(CZ) LO1509; GA ČR(CZ) GA16-20229S Institutional support: RVO:61388971 Keywords : Biological surfaces * Color image s * Scanning electron microscopy Subject RIV: EE - Microbiology, Virology OBOR OECD: Microbiology Impact factor: 0.673, year: 2016

Electron transfer in proteins

DEFF Research Database (Denmark)

Farver, O; Pecht, I

1991-01-01

Electron migration between and within proteins is one of the most prevalent forms of biological energy conversion processes. Electron transfer reactions take place between active centers such as transition metal ions or organic cofactors over considerable distances at fast rates and with remarkable...... specificity. The electron transfer is attained through weak electronic interaction between the active sites, so that considerable research efforts are centered on resolving the factors that control the rates of long-distance electron transfer reactions in proteins. These factors include (in addition......-containing proteins. These proteins serve almost exclusively in electron transfer reactions, and as it turns out, their metal coordination sites are endowed with properties uniquely optimized for their function....

Electronic Properties of Functional Biomolecules at Metal/Aqueous Solution Interfaces

DEFF Research Database (Denmark)

Zhang, Jingdong; Chi, Qijin; Kuznetsov, A.M.

2002-01-01

in electronic properties and stochastic single-molecule features and can be probed by new methods which approach the single-molecule level. Olle of these is in situ scanning tunneling microscopy (STM) in which single-molecule electronic properties directly in aqueous solution are probed. In situ STM combined...... with physical electrochemistry, single-crystal electrodes, and spectroscopic methods is now a new dimension in interfacial bioelectrochemistry. We overview first same approaches to spectroscopic single-molecule imaging, including fluorescence spectroscopy, chemical reaction dynamics, atomic force microscopy...

Electronic and optical properties of GaN under pressure: DFT calculations

Science.gov (United States)

Javaheri, Sahar; Boochani, Arash; Babaeipour, Manuchehr; Naderi, Sirvan

2017-12-01

Optical and electronic properties of ZB, RS and WZ structures of gallium nitride (GaN) are studied in equilibrium and under pressure using the first-principles calculation in the density functional theory (DFT) framework to obtain quantities like dielectric function, loss function, reflectance and absorption spectra, refractive index and their relation parameters. The electronic properties are studied using EV-GGA and GGA approximations and the results calculated by EV-GGA approximation were found to be much closer to the experimental results. The interband electron transitions are studied using the band structure and electron transition peaks in the imaginary part of the dielectric function; these transitions occur in three structures from N-2p orbital to Ga-4s and Ga-4p orbitals in the conduction band. Different optical properties of WZ structure were calculated in two polarization directions of (100) and (001) and the results were close to each other. Plasmon energy corresponding to the main peak of the energy-loss function in RS with the value of 26 eV was the highest one, which increased under pressure. In general, RS shows more different properties than WZ and ZB.

Electronic structures and magnetic/optical properties of metal phthalocyanine complexes

Energy Technology Data Exchange (ETDEWEB)

Baba, Shintaro; Suzuki, Atsushi, E-mail: suzuki@mat.usp.ac.jp; Oku, Takeo [Department of Materials Science, The University of Shiga Prefecture. 2500 Hassaka, Hikone, Shiga 522-8533 (Japan)

2016-02-01

Electronic structures and magnetic / optical properties of metal phthalocyanine complexes were studied by quantum calculations using density functional theory. Effects of central metal and expansion of π orbital on aromatic ring as conjugation system on the electronic structures, magnetic, optical properties and vibration modes of infrared and Raman spectra of metal phthalocyanines were investigated. Electron and charge density distribution and energy levels near frontier orbital and excited states were influenced by the deformed structures varied with central metal and charge. The magnetic parameters of chemical shifts in {sup 13}C-nuclear magnetic resonance ({sup 13}C-NMR), principle g-tensor, A-tensor, V-tensor of electric field gradient and asymmetry parameters derived from the deformed structures with magnetic interaction of nuclear quadruple interaction based on electron and charge density distribution with a bias of charge near ligand under crystal field.

Manganites in Perovskite Superlattices: Structural and Electronic Properties

KAUST Repository

Jiwuer, Jilili

2016-01-01

Perovskite manganites are widely investigated compounds due to the discovery of the colossal magnetoresistance effect in 1994. They have a broad range of structural, electronic, magnetic properties and potential device applications in sensors

Synthesis and properties of ZnFe2O4 replica with biological hierarchical structure

International Nuclear Information System (INIS)

Liu, Hongyan; Guo, Yiping; Zhang, Yangyang; Wu, Fen; Liu, Yun; Zhang, Di

2013-01-01

Highlights: • ZFO replica with hierarchical structure was synthesized from butterfly wings. • Biotemplate has a significant impact on the properties of ZFO material. • Our method opens up new avenues for the synthesis of spinel ferrites. -- Abstract: ZnFe 2 O 4 replica with biological hierarchical structure was synthesized from Papilio paris by a sol–gel method followed by calcination. The crystallographic structure and morphology of the obtained samples were characterized by X-ray diffraction, field-emission scanning electron microscope, and transmittance electron microscope. The results showed that the hierarchical structures were retained in the ZFO replica of spinel structure. The magnetic behavior of such novel products was measured by a vibrating sample magnetometer. A superparamagnetism-like behavior was observed due to nanostructuration size effects. In addition, the ZFO replica with “quasi-honeycomb-like structure” showed a much higher specific capacitance of 279.4 F g −1 at 10 mV s −1 in comparison with ZFO powder of 137.3 F g −1 , attributing to the significantly increased surface area. These results demonstrated that ZFO replica is a promising candidate for novel magnetic devices and supercapacitors

Charge-transfer properties in the gas electron multiplier

International Nuclear Information System (INIS)

Han, Sanghyo; Kim, Yongkyun; Cho, Hyosung

2004-01-01

The charge transfer properties of a gas electron multiplier (GEM) were systematically investigated over a broad range of electric field configurations. The electron collection efficiency and the charge sharing were found to depend on the external fields, as well as on the GEM voltage. The electron collection efficiency increased with the collection field up to 90%, but was essentially independent of the drift field strength. A double conical GEM has a 10% gain increase with time due to surface charging by avalanche ions whereas this effect was eliminated with the cylindrical GEM. The positive-ion feedback is also estimated. (author)

Electronic properties of carbon nanotubes with polygonized cross sections

International Nuclear Information System (INIS)

Charlier, J.; Lambin, P.; Ebbesen, T.

1996-01-01

The electronic properties of carbon nanotubes having polygonized cross sections instead of purely circular ones, such as recently observed using transmission electron microscopy, are investigated with plane-wave ab initio pseudopotential local-density-functional calculations and simple tight-binding models. Strong σ * -π * hybridization effects occur in zigzag nanotubes due to the high curvature located near the edges of the polygonal cross-section prism. These effects, combined with a lowering of symmetry, dramatically affect the electronic properties of the nanotubes. It is found that modified low-lying conduction-band states are introduced either into the bandgap of insulating nanotubes, or below the degenerate states that form the top of the valence band of metallic nanotubes, leading the corresponding nanostructures to be metals, semimetals, or at least very-small-gap semiconductors. The degree of the polygon representing the cross section of the tube, and the sharpness of the edge angles, are found to be major factors in the hybridization effect, and consequently govern the electronic behavior at the Fermi level. copyright 1996 The American Physical Society

Selenium-Doped Hydroxyapatite Nanocrystals–Synthesis, Physicochemical Properties and Biological Significance

Directory of Open Access Journals (Sweden)

Kamil Pajor

2018-04-01

Full Text Available Hydroxyapatites (HAs, as materials with a similar structure to bone minerals, play a key role in biomaterials engineering. They have been applied as bone substitute materials and as coatings for metallic implants, which facilitates their osseointegration. One of the beneficial characteristics of HA, when used to create biocompatible materials with improved physicochemical or biological properties, is its capacity for ionic substitution. The aim of the study was to present the current state of knowledge about HAs containing selenate ions IV or VI. The enrichment of HAs with selenium aims to create a material with advantageous effects on bone tissue metabolism, as well as having anticancer and antibacterial activity. The work is devoted to both methods of obtaining Se-HA and an evaluation of its chemical structure and physicochemical properties. In addition, the biological activity of such materials in vitro and in vivo is discussed.

Biological fabrication of cellulose fibers with tailored properties

Science.gov (United States)

Natalio, Filipe; Fuchs, Regina; Cohen, Sidney R.; Leitus, Gregory; Fritz-Popovski, Gerhard; Paris, Oskar; Kappl, Michael; Butt, Hans-Jürgen

2017-09-01

Cotton is a promising basis for wearable smart textiles. Current approaches that rely on fiber coatings suffer from function loss during wear. We present an approach that allows biological incorporation of exogenous molecules into cotton fibers to tailor the material’s functionality. In vitro model cultures of upland cotton (Gossypium hirsutum) are incubated with 6-carboxyfluorescein-glucose and dysprosium-1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid-glucose, where the glucose moiety acts as a carrier capable of traveling from the vascular connection to the outermost cell layer of the ovule epidermis, becoming incorporated into the cellulose fibers. This yields fibers with unnatural properties such as fluorescence or magnetism. Combining biological systems with the appropriate molecular design offers numerous possibilities to grow functional composite materials and implements a material-farming concept.

Optical properties and electron transport in low-dimensional nanostructures

Czech Academy of Sciences Publication Activity Database

Král, Karel; Menšík, Miroslav

2011-01-01

Roč. 54, 2-2 (2011), s. 4-13 ISSN 0021-3411 R&D Projects: GA MŠk(CZ) OC10007 Institutional research plan: CEZ:AV0Z10100520; CEZ:AV0Z40500505 Keywords : quantum dots * electron -photon interaction * optical properties * electron relaxation * DNA molecule Subject RIV: BE - The oretical Physics http://elibrary.ru/contents.asp?issueid=1010336

Imaging and elemental mapping of biological specimens with a dual-EDS dedicated scanning transmission electron microscope

Energy Technology Data Exchange (ETDEWEB)

Wu, J.S., E-mail: jinsong-wu@northwestern.edu [Northwestern University Atomic and Nanoscale Characterization Experimental (NUANCE) Center, Northwestern University, Evanston, IL 60208 (United States); Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208 (United States); Kim, A.M. [Department of Obstetrics and Gynecology, Feinberg School of Medicine, Northwestern University, Chicago, IL 60611 (United States); Chemistry of Life Processes Institute, Northwestern University, Evanston, IL 60208 (United States); Bleher, R. [Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208 (United States); Chemistry of Life Processes Institute, Northwestern University, Evanston, IL 60208 (United States); Myers, B.D. [Northwestern University Atomic and Nanoscale Characterization Experimental (NUANCE) Center, Northwestern University, Evanston, IL 60208 (United States); Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208 (United States); Marvin, R.G. [Department of Chemistry, Northwestern University, Evanston, IL 60208 (United States); Chemistry of Life Processes Institute, Northwestern University, Evanston, IL 60208 (United States); Inada, H.; Nakamura, K. [Hitachi High-Technologies Corporation, Ibaraki 312-8504 (Japan); Zhang, X.F. [Hitachi High Technologies America, Inc., 5960 Inglewood Drive, Pleasanton, California 94588 (United States); Roth, E. [Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208 (United States); Chemistry of Life Processes Institute, Northwestern University, Evanston, IL 60208 (United States); Li, S.Y. [Northwestern University Atomic and Nanoscale Characterization Experimental (NUANCE) Center, Northwestern University, Evanston, IL 60208 (United States); and others

2013-05-15

A dedicated analytical scanning transmission electron microscope (STEM) with dual energy dispersive spectroscopy (EDS) detectors has been designed for complementary high performance imaging as well as high sensitivity elemental analysis and mapping of biological structures. The performance of this new design, based on a Hitachi HD-2300A model, was evaluated using a variety of biological specimens. With three imaging detectors, both the surface and internal structure of cells can be examined simultaneously. The whole-cell elemental mapping, especially of heavier metal species that have low cross-section for electron energy loss spectroscopy (EELS), can be faithfully obtained. Optimization of STEM imaging conditions is applied to thick sections as well as thin sections of biological cells under low-dose conditions at room and cryogenic temperatures. Such multimodal capabilities applied to soft/biological structures usher a new era for analytical studies in biological systems. - Highlights: ► Applications of STEM in characterization of biological samples are demonstrated. ► Elemental analyses are performed by dual EDS and EELS. ► Both the surface and internal structure of cells can be studied simultaneously. ► The imaging contrast in low-dose cryo-STEM has been analyzed.

Imaging and elemental mapping of biological specimens with a dual-EDS dedicated scanning transmission electron microscope

International Nuclear Information System (INIS)

Wu, J.S.; Kim, A.M.; Bleher, R.; Myers, B.D.; Marvin, R.G.; Inada, H.; Nakamura, K.; Zhang, X.F.; Roth, E.; Li, S.Y.

2013-01-01

A dedicated analytical scanning transmission electron microscope (STEM) with dual energy dispersive spectroscopy (EDS) detectors has been designed for complementary high performance imaging as well as high sensitivity elemental analysis and mapping of biological structures. The performance of this new design, based on a Hitachi HD-2300A model, was evaluated using a variety of biological specimens. With three imaging detectors, both the surface and internal structure of cells can be examined simultaneously. The whole-cell elemental mapping, especially of heavier metal species that have low cross-section for electron energy loss spectroscopy (EELS), can be faithfully obtained. Optimization of STEM imaging conditions is applied to thick sections as well as thin sections of biological cells under low-dose conditions at room and cryogenic temperatures. Such multimodal capabilities applied to soft/biological structures usher a new era for analytical studies in biological systems. - Highlights: ► Applications of STEM in characterization of biological samples are demonstrated. ► Elemental analyses are performed by dual EDS and EELS. ► Both the surface and internal structure of cells can be studied simultaneously. ► The imaging contrast in low-dose cryo-STEM has been analyzed

Electronic structure and optical properties of solid C60

International Nuclear Information System (INIS)

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

2009-01-01

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

Theoretical study of electronic transport properties of a graphene-silicene bilayer

Energy Technology Data Exchange (ETDEWEB)

Berdiyorov, G. R. [Qatar Environment and Energy Research Institute, Qatar Foundation, P.O. Box 5825, Doha (Qatar); Bahlouli, H. [Department of Physics, King Fahd University of Petroleum and Minerals, 31261 Dhahran (Saudi Arabia); Saudi Center for Theoretical Physics, 31261 Dhahran (Saudi Arabia); Peeters, F. M. [Departement Fysica, Universiteit Antwerpen, Groenenborgerlaan 171, B-2020 Antwerpen (Belgium)

2015-06-14

Electronic transport properties of a graphene-silicene bilayer system are studied using density-functional theory in combination with the nonequilibrium Green's function formalism. Depending on the energy of the electrons, the transmission can be larger in this system as compared to the sum of the transmissions of separated graphene and silicene monolayers. This effect is related to the increased electron density of states in the bilayer sample. At some energies, the electronic states become localized in one of the layers, resulting in the suppression of the electron transmission. The effect of an applied voltage on the transmission becomes more pronounced in the layered sample as compared to graphene due to the larger variation of the electrostatic potential profile. Our findings will be useful when creating hybrid nanoscale devices where enhanced transport properties will be desirable.

Hydration effect on the electronic transport properties of oligomeric phenylene ethynylene molecular junctions

International Nuclear Information System (INIS)

Zong-Liang, Li; Huai-Zhi, Li; Yong, Ma; Guang-Ping, Zhang; Chuan-Kui, Wang

2010-01-01

A first-principles computational method based on the hybrid density functional theory is developed to simulate the electronic transport properties of oligomeric phenylene ethynylene molecular junctions with H 2 O molecules accumulated in the vicinity as recently reported by Na et al. [Nanotechnology 18 424001 (2007)]. The numerical results show that the hydrogen bonds between the oxygen atoms of the oligomeric phenylene ethynylene molecule and H 2 O molecules result in the localisation of the molecular orbitals and lead to the lower transition peaks. The H 2 O molecular chains accumulated in the vicinity of the molecular junction can not only change the electronic structure of the molecular junctions, but also open additional electronic transport pathways. The obvious influence of H 2 O molecules on the electronic structure of the molecular junction and its electronic transport properties is thus demonstrated. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Modulation of electronic and magnetic properties in InSe nanoribbons: edge effect

Science.gov (United States)

Wu, Meng; Shi, Jun-jie; Zhang, Min; Ding, Yi-min; Wang, Hui; Cen, Yu-lang; Guo, Wen-hui; Pan, Shu-hang; Zhu, Yao-hui

2018-05-01

Quite recently, the two-dimensional (2D) InSe nanosheet has become a hot material with great promise for advanced functional nano-devices. In this work, for the first time, we perform first-principles calculations on the structural, electronic, magnetic and transport properties of 1D InSe nanoribbons with/without hydrogen or halogen saturation. We find that armchair ribbons, with various edges and distortions, are all nonmagnetic semiconductors, with a direct bandgap of 1.3 (1.4) eV for bare (H-saturated) ribbons, and have the same high electron mobility of about 103 cm2V‑1s‑1 as the 2D InSe nanosheet. Zigzag InSe nanoribbons exhibit metallic behavior and diverse intrinsic ferromagnetic properties, with the magnetic moment of 0.5–0.7 μ B per unit cell, especially for their single-edge spin polarization. The edge spin orientation, mainly dominated by the unpaired electrons of the edge atoms, depends sensitively on the edge chirality. Hydrogen or halogen saturation can effectively recover the structural distortion, and modulate the electronic and magnetic properties. The binding energy calculations show that the stability of InSe nanoribbons is analogous to that of graphene and better than in 2D InSe nanosheets. These InSe nanoribbons, with novel electronic and magnetic properties, are thus very promising for use in electronic, spintronic and magnetoresistive nano-devices.

State-specific transport properties of electronically excited Ar and C

Science.gov (United States)

Istomin, V. A.; Kustova, E. V.

2018-05-01

In the present study, a theoretical model of state-resolved transport properties in electronically excited atomic species developed earlier is applied to argon and carbon atomic species. It is shown that for Ar and C, similarly to the case of atomic nitrogen and oxygen, the Slater-like models can be applied to calculate diameters of electronically excited atoms. Using the Slater-like model it is shown that for half-filled N (2 px1py1pz1) and full-filled Ar (3 px2py2pz2) electronic shells the growth of atomic radius goes slowly compared to C (2 px1py1) and O (2 px2py1pz1). The effect of collision diameters on the transport properties of Ar and C is evaluated. The influence of accounted number of electronic levels on the transport coefficients is examined for the case of Boltzmann distributions over electronic energy levels. It is emphasized that in the temperature range 1000-14000 K, for Boltzmann-like distributions over electronic states the number of accounted electronic levels do not influence the transport coefficients. Contrary to this, for higher temperatures T > 14000 K this effect becomes of importance, especially for argon.

Electronic properties of T graphene-like C-BN sheets: A density functional theory study

Science.gov (United States)

Majidi, R.

2015-11-01

We have used density functional theory to study the electronic properties of T graphene-like C, C-BN and BN sheets. The planar T graphene with metallic property has been considered. The results show that the presence of BN has a considerable effect on the electronic properties of T graphene. The T graphene-like C-BN and BN sheets show semiconducting properties. The energy band gap is increased by enhancing the number of BN units. The possibility of opening and controlling band gap opens the door for T graphene in switchable electronic devices.

Intellectual property in consumer electronics, software and technology startups

CERN Document Server

Halt, Jr , Gerald B; Stiles, Amber R; Fesnak, Robert

2014-01-01

This book provides a comprehensive guide to procuring, utilizing and monetizing intellectual property rights, tailored for readers in the high-tech consumer electronics and software industries, as well as technology startups.  Numerous, real examples, case studies and scenarios are incorporated throughout the book to illustrate the topics discussed.  Readers will learn what to consider throughout the various creative phases of a product’s lifespan from initial research and development initiatives through post-production.  Readers will gain an understanding of the intellectual property protections afforded to U.S. corporations, methods to pro-actively reduce potential problems, and guidelines for future considerations to reduce legal spending, prevent IP theft, and allow for greater profitability from corporate innovation and inventiveness. • Offers a comprehensive guide to intellectual property for readers in high-tech consumer electronics, software and technology startups; • Uses real case studies...

[Physical properties of f electron systems]: Progress report, February 1987-January 1988

International Nuclear Information System (INIS)

Riseborough, P.S.

1988-01-01

This paper discusses the progress in research on f electron systems. The major properties discussed in this paper are: magnetic properties, transport properties, heavy fermion superconductivity, and photo-emission spectroscopy

Properties of the electron cloud in a high-energy positron and electron storage ring

International Nuclear Information System (INIS)

Harkay, K.C.; Rosenberg, R.A.

2003-01-01

Low-energy, background electrons are ubiquitous in high-energy particle accelerators. Under certain conditions, interactions between this electron cloud and the high-energy beam can give rise to numerous effects that can seriously degrade the accelerator performance. These effects range from vacuum degradation to collective beam instabilities and emittance blowup. Although electron-cloud effects were first observed two decades ago in a few proton storage rings, they have in recent years been widely observed and intensely studied in positron and proton rings. Electron-cloud diagnostics developed at the Advanced Photon Source enabled for the first time detailed, direct characterization of the electron-cloud properties in a positron and electron storage ring. From in situ measurements of the electron flux and energy distribution at the vacuum chamber wall, electron-cloud production mechanisms and details of the beam-cloud interaction can be inferred. A significant longitudinal variation of the electron cloud is also observed, due primarily to geometrical details of the vacuum chamber. Such experimental data can be used to provide realistic limits on key input parameters in modeling efforts, leading ultimately to greater confidence in predicting electron-cloud effects in future accelerators.

Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence

International Nuclear Information System (INIS)

Gori-Giorgi, Paola; Savin, Andreas

2006-01-01

The combination of density-functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution is a promising method, which is raising more and more interest in recent years. In this work some properties of the corresponding correlation energy functionals are derived by studying the electron-electron coalescence condition for a modified (long-range-only) interaction. A general relation for the on-top (zero electron-electron distance) pair density is derived, and its usefulness is discussed with some examples. For the special case of the uniform electron gas, a simple parametrization of the on-top pair density for a long-range only interaction is presented and supported by calculations within the ''extended Overhauser model.'' The results of this work can be used to build self-interaction corrected short-range correlation energy functionals

Small-scale laser based electron accelerators for biology and medicine: a comparative study of the biological effectiveness

Science.gov (United States)

Labate, Luca; Andreassi, Maria Grazia; Baffigi, Federica; Basta, Giuseppina; Bizzarri, Ranieri; Borghini, Andrea; Candiano, Giuliana C.; Casarino, Carlo; Cresci, Monica; Di Martino, Fabio; Fulgentini, Lorenzo; Ghetti, Francesco; Gilardi, Maria Carla; Giulietti, Antonio; Köster, Petra; Lenci, Francesco; Levato, Tadzio; Oishi, Yuji; Russo, Giorgio; Sgarbossa, Antonella; Traino, Claudio; Gizzi, Leonida A.

2013-05-01

Laser-driven electron accelerators based on the Laser Wakefield Acceleration process has entered a mature phase to be considered as alternative devices to conventional radiofrequency linear accelerators used in medical applications. Before entering the medical practice, however, deep studies of the radiobiological effects of such short bunches as the ones produced by laser-driven accelerators have to be performed. Here we report on the setup, characterization and first test of a small-scale laser accelerator for radiobiology experiments. A brief description of the experimental setup will be given at first, followed by an overview of the electron bunch characterization, in particular in terms of dose delivered to the samples. Finally, the first results from the irradiation of biological samples will be briefly discussed.

Electron beam technology for modifying the functional properties of maize starch

International Nuclear Information System (INIS)

Nemtanu, M.R.; Minea, R.; Kahraman, K.; Koksel, H.; Ng, P.K.W.; Popescu, M.I.; Mitru, E.

2007-01-01

Maize starch is a versatile biopolymer with a wide field of applications (e.g. foods, pharmaceutical products, adhesives, etc.). Nowadays there is a continuous and intensive search for new methods and techniques to modify its functional properties due to the fact that native form of starch may exhibit some disadvantages in certain applications. Radiation technology is frequently used to change the properties of different polymeric materials. Thus, the goal of the work is to discuss the application of accelerated electron beams on maize starch in the view of changing some of its functional properties. Maize starch has been irradiated with doses up to 52.15 kGy by using electron beam technology and the modifications of differential scanning calorimetry (DSC) and pasting characteristics, paste clarity, freezing and thawing stability as well as colorimetric characteristics have been investigated. The results of the study revealed that the measured properties can be modified by electron beam treatment and, therefore, this method can be an efficient and ecological alternative to obtain modified maize starch

Electronic and magnetic properties of pristine and hydrogenated borophene nanoribbons

Science.gov (United States)

Meng, Fanchen; Chen, Xiangnan; Sun, Songsong; He, Jian

2017-07-01

The groundbreaking works in graphene and graphene nanoribbons (GNRs) over the past decade, and the very recent discovery of borophene naturally draw attention to the yet-to-be-explored borophene nanoribbons (BNRs). We herein report a density functional theory (DFT) study of the electronic and magnetic properties of BNRs. The foci are the impact of orientation (denoted as BxNRs and ByNRs with their respective periodic orientations along x- and y-axis), ribbon width (Nx, Ny=4-15), and hydrogenation effects on the geometric, electronic and magnetic properties of BNRs. We found that the anisotropic quasi-planar geometric structure of BNR and the edge states largely govern its electronic and magnetic properties. In particular, pristine ByNRs adopt a magnetic ground state, either anti-ferromagnetic (AFM) or ferromagnetic (FM) depending on the ribbon width, while pristine BxNRs are non-magnetic (NM). Upon hydrogenation, all BNRs exhibit NM. Interestingly, both pristine and hydrogenated ByNRs undergo a metal-semiconductor-metal transition at Ny=7, while all BxNRs remain metallic.

Electron energy loss spectroscopy microanalysis and imaging in the transmission electron microscope: example of biological applications

International Nuclear Information System (INIS)

Diociaiuti, Marco

2005-01-01

This paper reports original results obtained in our laboratory over the past few years in the application of both electron energy loss spectroscopy (EELS) and electron spectroscopy imaging (ESI) to biological samples, performed in two transmission electron microscopes (TEM) equipped with high-resolution electron filters and spectrometers: a Gatan model 607 single magnetic sector double focusing EEL serial spectrometer attached to a Philips 430 TEM and a Zeiss EM902 Energy Filtering TEM. The primary interest was on the possibility offered by the combined application of these spectroscopic techniques with those offered by the TEM. In particular, the electron beam focusing available in a TEM allowed us to perform EELS and ESI on very small sample volumes, where high-resolution imaging and electron diffraction techniques can provide important structural information. I show that ESI was able to improve TEM performance, due to the reduced chromatic aberration and the possibility of avoiding the sample staining procedure. Finally, the analysis of the oscillating extended energy loss fine structure (EXELFS) beyond the ionization edges characterizing the EELS spectra allowed me, in a manner very similar to the extended X-ray absorption fine structure (EXAFS) analysis of the X-ray absorption spectra, to obtain short-range structural information for such light elements of biological interest as O or Fe. The Philips EM430 (250-300 keV) TEM was used to perform EELS microanalysis on Ca, P, O, Fe, Al and Si. The assessment of the detection limits of this method was obtained working with well-characterized samples containing Ca and P, and mimicking the actual cellular matrix. I applied EELS microanalysis to Ca detection in bone tissue during the mineralization process and to P detection in the cellular membrane of erythrocytes treated with an anti-tumoral drug, demonstrating that the cellular membrane is a drug target. I applied EELS microanalysis and selected area electron

First principle study of structural, electronic and fermi surface properties of aluminum praseodymium

Science.gov (United States)

Shugani, Mani; Aynyas, Mahendra; Sanyal, S. P.

2018-05-01

We present a structural, Electronic and Fermi surface properties of Aluminum Praseodymium (AlPr) using First-principles density functional calculation by using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The ground state properties along with electronic and Fermi surface properties are studied. It is found that AlPr is metallic and the bonding between Al and Pr is covalent.

Arbutus unedo L.: chemical and biological properties.

Science.gov (United States)

Miguel, Maria G; Faleiro, Maria L; Guerreiro, Adriana C; Antunes, Maria D

2014-09-30

Arbutus unedo L. (strawberry tree) has a circum-Mediterranean distribution, being found in western, central and southern Europe, north-eastern Africa (excluding Egypt and Libya) and the Canary Islands and western Asia. Fruits of the strawberry tree are generally used for preparing alcoholic drinks (wines, liqueurs and brandies), jams, jellies and marmalades, and less frequently eaten as fresh fruit, despite their pleasing appearance. An overview of the chemical composition of different parts of the plant, strawberry tree honey and strawberry tree brandy will be presented. The biological properties of the different parts of A. unedo and strawberry tree honey will be also overviewed.

Biological and genetic properties of the p53 null preneoplastic mammary epithelium

Science.gov (United States)

Medina, Daniel; Kittrell, Frances S.; Shepard, Anne; Stephens, L. Clifton; Jiang, Cheng; Lu, Junxuan; Allred, D. Craig; McCarthy, Maureen; Ullrich, Robert L.

2002-01-01

The absence of the tumor suppressor gene p53 confers an increased tumorigenic risk for mammary epithelial cells. In this report, we describe the biological and genetic properties of the p53 null preneoplastic mouse mammary epithelium in a p53 wild-type environment. Mammary epithelium from p53 null mice was transplanted serially into the cleared mammary fat pads of p53 wild-type BALB/c female to develop stable outgrowth lines. The outgrowth lines were transplanted for 10 generations. The outgrowths were ductal in morphology and progressed through ductal hyperplasia and ductal carcinoma in situ before invasive cancer. The preneoplastic outgrowth lines were immortal and exhibited activated telomerase activity. They are estrogen and progesterone receptor-positive, and aneuploid, and had various levels of tumorigenic potential. The biological and genetic properties of these lines are distinct from those found in most hyperplastic alveolar outgrowth lines, the form of mammary preneoplasia occurring in most traditional models of murine mammary tumorigenesis. These results indicate that the preneoplastic cell populations found in this genetically engineered model are similar in biological properties to a subset of precurser lesions found in human breast cancer and provide a unique model to identify secondary events critical for tumorigenicity and invasiveness.

Improvement of biological properties of titanium by anodic oxidation and ultraviolet irradiation

Energy Technology Data Exchange (ETDEWEB)

Li, Baoe [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 Dingxi Road, Shanghai 200050 (China); Li, Ying [Stomatological Hospital, Tianjin Medical University, Tianjin 300070 (China); Li, Jun [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Fu, Xiaolong; Li, Changyi [Stomatological Hospital, Tianjin Medical University, Tianjin 300070 (China); Wang, Hongshui [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Liu, Shimin [Business School, Tianjin University of Commerce, Tianjin 300134 (China); Guo, Litong [China University of Mining and Technology, Xuzhou 221116 (China); Xin, Shigang [Shanghai Institute of Ceramics, Chinese Academy of Sciences, 1295 Dingxi Road, Shanghai 200050 (China); Liang, Chunyong, E-mail: liangchunyong@126.com [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China); Li, Haipeng, E-mail: lhpcx@163.com [School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130 (China)

2014-07-01

Anodic oxidation was applied to produce a homogeneous and uniform array of nanotubes of about 70 nm on the titanium (Ti) surface, and then, the nanotubes were irradiated by ultraviolet. The bioactivity of the Ti surface was evaluated by simulated body fluid soaking test. The biocompatibility was investigated by in vitro cell culture test. The results showed that bone-like apatite was formed on the anodic oxidized and UV irradiated Ti surface, but not on the as-polished Ti surface after immersion in simulated body fluid for two weeks. Cells cultured on the anodic oxidized Ti surface showed enhanced cell adhesion and proliferation, also presented an up-regulated gene expression of osteogenic markers OPG, compared to those cultured on the as-polished Ti surface. After UV irradiation, the cell behaviors were further improved, indicating better biocompatibility of Ti surface. Based on these results, it can be concluded that anodic oxidation improved the biological properties (bioactivity and biocompatibility) of Ti surface, while UV irradiation improved the biocompatibility to a better extent. The improved biological properties were attributed to the nanostructures as well as the enhanced hydrophilicity. Therefore, anodic oxidation combined with UV irradiation can be used to enhance the biological properties of Ti-based implants.

Electronic properties and mechanical strength of β-phosphorene nano-ribbons

Energy Technology Data Exchange (ETDEWEB)

Swaroop, Ram; Bhatia, Pradeep; Kumar, Ashok, E-mail: ashok@cup.ac.in [Centre for Physical Sciences, School of Basic and Applied Sciences, Central University of Punjab, Bathinda, India-151001 (India)

2016-05-06

We have performed first principles calculations to find out the effect of mechanical strain on the electronic properties of zig-zag edged nano ribbons of β-phosphorene. It is found that electronic band-gap get opened-up to 2.61 eV by passivation of the edges of ribbons. Similarly, the mechanical strength is found to be increase from 1.75 GPa to 2.65 GPa on going from unpassivated nano ribbons to passivated ones along with the 2% increase in ultimate tensile strain. The band-gap value of passivated ribbon gets decreased to 0.43 eV on applying strain up to which the ribbon does not break. These tunable properties of β-phospherene with passivation with H-atom and applying mechanical strain offer its use in tunable nano electronics.

All-electron study of ultra-incompressible superhard material ReB2: structural and electronic properties

International Nuclear Information System (INIS)

Yan-Ling, Li; Guo-Hua, Zhong; Zhi, Zeng

2009-01-01

This paper investigates the structural and electronic properties of rhenium diboride by first-principles calculation based on density functional theory. The obtained results show that the calculated equilibrium structural parameters of ReB 2 are in excellent agreement with experimental values. The calculated bulk modulus is 361 GPa in comparison with that of the experiment. The compressibility of ReB 2 is lower than that of well-known OsB 2 . The anisotropy of the bulk modulus is confirmed by c/a ratio as a function of pressure curve and the bulk modulus along different axes along with the electron density distribution. The high bulk modulus is attributed to the strong covalent bond between Re-d and B-p orbitals and the wider pseudogap near the Fermi level, which could be deduced from both electron charge density distribution and density of states. The band structure and density of states of ReB 2 exhibit that this material presents metallic behavior. The good metallicity and ultra-incompressibility of ReB 2 might suggest its potential application as pressure-proof conductors. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Electronic and optical properties of diamond/organic semiconductor heterostructures

Energy Technology Data Exchange (ETDEWEB)

Gajewski, Wojciech; Garrido, Jose; Niedermeier, Martin; Stutzmann, Martin [Walter Schottky Institute, TU Muenchen, Am Coulombwall 3, 85748 Garching (Germany); Williams, Oliver; Haenen, Ken [Institute for Materials Research, University of Hasselt, Wetenschapspark 1, BE-3590 Diepenbeek (Belgium)

2007-07-01

Different diamond substrates (single crystalline: SCD, poly-crystalline: PCD and nano-crystalline: NCD) were used to investigate the electronic and optical properties of the diamond/organic semiconductor heterostructures. Layers of a poly[ethynyl-(2-decyloxy-5methoxy)benzene] - PEB, pentacene and 4-nitro-biphenyl-4-diazonium cations - Ph-Ph-NO{sub 2} were prepared by spin coating, thermal evaporation and grafting, respectively. The measurements of the electronic transport along the organic layer were performed using a Hg probe as well as Hall effect measurements in the temperature range 70-400 K. The I-V characteristics of the B-doped diamond/organic semiconductor heterostructures were measured at room temperature by means of the Hg probe. Undoped IIa and undoped PCD films were used for a study of the optical and optoelectronic properties of prepared heterostructures. The influence of the organic layer homogeneity and layer thickness on the optical properties will be discussed. Furthermore, preliminary data on perpendicular and parallel transport in the heterostructures layer will be reported.

One-Electron Theory of Metals. Cohesive and Structural Properties

DEFF Research Database (Denmark)

Skriver, Hans Lomholt

The work described in the report r.nd the 16 accompanying publications is based upon a one-electron theory obtained within the local approximation to density-functional theory, and deals with the ground state of metals as obtained from selfconsistent electronic-structure calculations performed...... by means of the Linear Muffin-Tin Orbital (LMTO) method. It has been the goal of the work to establish how well this one-electron approach describes physical properties such as the crystal structures of the transition metals, the structural phase transitions in the alkali, alkaline earth, and rare earth...

Formation, Energetics, and Electronic Properties of Graphene Monolayer and Bilayer Doped with Heteroatoms

Directory of Open Access Journals (Sweden)

Yoshitaka Fujimoto

2015-01-01

Full Text Available Doping with heteroatoms is one of the most effective methods to tailor the electronic properties of carbon nanomaterials such as graphene and carbon nanotubes, and such nanomaterials doped with heteroatom dopants might therefore provide not only new physical and chemical properties but also novel nanoelectronics/optoelectronics device applications. The boron and nitrogen are neighboring elements to carbon in the periodic table, and they are considered to be good dopants for carbon nanomaterials. We here review the recent work of boron and nitrogen doping effects into graphene monolayer as well as bilayer on the basis of the first-principles electronic structure calculations in the framework of the density-functional theory. We show the energetics and the electronic properties of boron and nitrogen defects in graphene monolayer and bilayer. As for the nitrogen doping, we further discuss the stabilities, the growth processes, and the electronic properties associated with the plausible nitrogen defect formation in graphene which is suggested by experimental observations.

Electronic properties of lithium titanate ceramic

International Nuclear Information System (INIS)

Padilla-Campos, Luis; Buljan, Antonio

2001-01-01

Research on tritium breeder material is fundamental to the development of deuterium-tritium type fusion reactors for producing clean, non contaminating, electrical energy, since only energy and helium, a harmless gas, are produced from the fusion reaction. Lithium titanate ceramic is one of the possible candidates for the tritium breeder material. This last material is thought to form part of the first wall of the nucleus of the reactor which will provide the necessary tritium for the fusion and will also serve as a shield. Lithium titanate has advantageous characteristics compared to other materials. Some of these are low activation under the irradiation of neutrons, good thermal stability, high density of lithium atoms and relatively fast tritium release at low temperatures. However, there are still several physical and chemical properties with respect to the tritium release mechanism and mechanical properties that have not been studied at all. This work presents a theoretical study of the electronic properties of lithium titanate ceramic and the corresponding tritiated material. Band calculations using the Extended H kel Tight-Binding approach were carried out. Results show that after substituting lithium for tritium atoms, the electronic states for the latter appear in the middle of prohibited band gap which it is an indication that the tritiated material should behave as a semiconductor, contrary to Li 2 TiO 3 which is a dielectric isolator. A study was also carried out to determine the energetically most favorable sites for the substitution of lithium for tritium atoms. Additionally, we analyzed possible pathways for the diffusion of a tritium atom within the crystalline structure of the Li 2 TiO 3

Electronic properties of rippled graphene

International Nuclear Information System (INIS)

Gui Gui; Ma Zhenqiang; Zhong Jianxin

2012-01-01

Short range periodic ripples in graphene have been modeled. The electronic properties of the rippled graphene have been investigated using first-principles calculations. Compared with flat graphene, there is a band gap opening in rippled graphene. Generally, the value of energy gaps increases as the height of ripples increase, but it decreases as the range of ripples enlarges. The maximum value of energy gaps in rippled graphene can reach several hundred meV, which turns rippled graphene into a good semiconductor. As a result, the magnitude of energy gaps can be tuned effectively by controlling the range and height of ripples in graphene.

Electronic structure, lattice dynamics, and optical properties of a novel van der Waals semiconductor heterostructure: InGaSe2

Science.gov (United States)

Ibarra-Hernández, Wilfredo; Elsayed, Hannan; Romero, Aldo H.; Bautista-Hernández, Alejandro; Olguín, Daniel; Cantarero, Andrés

2017-07-01

There is a growing interest in the property dependence of transition metal dichalcogenides as a function of the number of layers and formation of heterostructures. Depending on the stacking, doping, edge effects, and interlayer distance, the properties can be modified, which opens the door to novel applications that require a detailed understanding of the atomic mechanisms responsible for those changes. In this work, we analyze the electronic properties and lattice dynamics of a heterostructure constructed by simultaneously stacking InSe layers and GaSe layers bounded by van der Waals forces. We have assumed the same space group of GaSe, P 6 ¯m 2 as it becomes the lower energy configuration for other considered stackings. The structural, vibrational, and optical properties of this layered compound have been calculated using density functional theory. The structure is shown to be energetically, thermally, and elastically stable, which indicates its possible chemical synthesis. A correlation of the theoretical physical properties with respect to its parent compounds is extensively discussed. One of the most interesting properties is the low thermal conductivity, which indicates its potential use in thermolectric applications. Additionally, we discuss the possibility of using electronic gap engineering methods, which can help us to tune the optical emission in a variable range close to that used in the field of biological systems (NIR). Finally, the importance of considering properly van der Waals dispersion in layered materials has been emphasized as included in the exchange correlation functional. As for the presence of atoms with important spin-orbit coupling, relativistic corrections have been included.

Acoustic and electronic properties of one-dimensional quasicrystals

International Nuclear Information System (INIS)

Nori, F.; Rodriguez, J.P.

1986-01-01

We study the acoustic and electronic properties of one-dimensional quasicrystals. Both numerical (nonperturbative) and analytical (perturbative) results are shown. The phonon and electronic spectra exhibit a self-similar hierarchy of gaps and many localized states in the gaps. We study quasiperiodic structures with any number of layers and several types of boundary conditions. We discuss the connection between our phonon model and recent experiments on quasiperiodic GaAs-AlAs superlattices. We predict the existence of many gap states localized at the surfaces

Electronic and optical properties of 2D graphene-like ZnS: DFT calculations

International Nuclear Information System (INIS)

Lashgari, Hamed; Boochani, Arash; Shekaari, Ashkan; Solaymani, Shahram; Sartipi, Elmira; Mendi, Rohollah Taghavi

2016-01-01

Graphical abstract: - Highlights: • DFT has been applied to investigate the optical properties of 2D-ZnS and 3D-ZnS. • The electronic and the optical properties of 3D-ZnS and 2D-ZnS are compared. • At visible range of energies the transparency of 2D-ZnS is more than the 3D. - Abstract: Density-functional theory has been applied to investigate the electronic and optical properties of graphene-like two-dimensional ZnS in the (0001) direction of its Wurtzite phase. A comparison with 3D-ZnS has been carried out within the PBE- and EV-GGA. The electronic properties of 2D- and 3D-ZnS have been derived by the examination of the electronic band structures and density of states. The optical properties have been determined through the study of the dielectric function, reflectivity, electron loss function, refractive and extinction indices, the absorption index and optical conductivity. It is found that the transparency of 2D-ZnS is greater than the 3D over the visible range. A thorough study of the dielectric function has been performed so that the peaks and the transition bands have been specified. The electron loss function demonstrates that the plasmonic frequency for 2D- and 3D-ZnS is accrued at 11.22 and 19.93 eV within the PBE-GGA, respectively.

Structure, reactivity, and biological properties of hidantoines; Estrutura, reatividade e propriedades biologicas de hidantoinas

Energy Technology Data Exchange (ETDEWEB)

Oliveira, Silvania Maria de; Silva, Joao Bosco Paraiso da [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Dept. de Quimica Fundamental]. E-mail: paraiso@ufpe.br; Hernandes, Marcelo Zaldini [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Dept. de Ciencias Farmaceuticas; Lima, Maria do Carmo Alves de; Galdino, Suely Lins; Pitta, Ivan da Rocha [Universidade Federal de Pernambuco (UFPE), Recife, PE (Brazil). Dept. de Antibioticos

2008-07-01

Hydantoin (imidazolidine-2,4-dione) is a 2,4-diketotetrahydroimidazole discovered by Baeyer in 1861. Thiohydantoins and derivatives were prepared, having chemical properties similar to the corresponding carbonyl compounds. Some biological activities (antimicrobial, anticonvulsant, schistosomicidal) are attributed to the chemical reactivity and consequent affinity of hydantoinic rings towards biomacromolecules. Therefore, knowledge about the chemistry of hydantoins has increased enormously. In this review, we present important aspects such as reactivity of hydantoins, acidity of hydantoins, spectroscopy and crystallographic properties, and biological activities of hydantoin and its derivatives. (author)

Investigation of the electronic, magnetic and optical properties of newest carbon allotrope

Science.gov (United States)

Kazemi, Samira; Moradian, Rostam

2018-05-01

We investigate triple properties of monolayer pentagon graphene that include electronic, magnetic and optical properties based on density functional theory (DFT). Our results show that in the electronic and magnetic properties this structure with a direct energy gap of about 2.2 eV along Γ - Γ direction and total magnetic moment of 0.0013 μB per unit cell is almost a non-magnetic semiconductor. Also, its optical properties show that if this allotrope used in solar cell technology, its efficiency in the low energy will be better, because, in the range of energy, its loss energy function and reflectivity will be minimum.

Properties of meshes used in hernia repair: a comprehensive review of synthetic and biologic meshes.

Science.gov (United States)

Ibrahim, Ahmed M S; Vargas, Christina R; Colakoglu, Salih; Nguyen, John T; Lin, Samuel J; Lee, Bernard T

2015-02-01

Data on the mechanical properties of the adult human abdominal wall have been difficult to obtain rendering manufacture of the ideal mesh for ventral hernia repair a challenge. An ideal mesh would need to exhibit greater biomechanical strength and elasticity than that of the abdominal wall. The aim of this study is to quantitatively compare the biomechanical properties of the most commonly used synthetic and biologic meshes in ventral hernia repair and presents a comprehensive literature review. A narrative review of the literature was performed using the PubMed database spanning articles from 1982 to 2012 including a review of company Web sites to identify all available information relating to the biomechanical properties of various synthetic and biologic meshes used in ventral hernia repair. There exist differences in the mechanical properties and the chemical nature of different meshes. In general, most synthetic materials have greater stiffness and elasticity than what is required for abdominal wall reconstruction; however, each exhibits unique properties that may be beneficial for clinical use. On the contrary, biologic meshes are more elastic but less stiff and with a lower tensile strength than their synthetic counterparts. The current standard of practice for the treatment of ventral hernias is the use of permanent synthetic mesh material. Recently, biologic meshes have become more frequently used. Most meshes exhibit biomechanical properties over the known abdominal wall thresholds. Augmenting strength requires increasing amounts of material contributing to more stiffness and foreign body reaction, which is not necessarily an advantage. Thieme Medical Publishers 333 Seventh Avenue, New York, NY 10001, USA.

Three-Dimensional scanning transmission electron microscopy of biological specimens

KAUST Repository

De Jonge, Niels

2010-01-18

A three-dimensional (3D) reconstruction of the cytoskeleton and a clathrin-coated pit in mammalian cells has been achieved from a focal-series of images recorded in an aberration-corrected scanning transmission electron microscope (STEM). The specimen was a metallic replica of the biological structure comprising Pt nanoparticles 2-3 nm in diameter, with a high stability under electron beam radiation. The 3D dataset was processed by an automated deconvolution procedure. The lateral resolution was 1.1 nm, set by pixel size. Particles differing by only 10 nm in vertical position were identified as separate objects with greater than 20% dip in contrast between them. We refer to this value as the axial resolution of the deconvolution or reconstruction, the ability to recognize two objects, which were unresolved in the original dataset. The resolution of the reconstruction is comparable to that achieved by tilt-series transmission electron microscopy. However, the focal-series method does not require mechanical tilting and is therefore much faster. 3D STEM images were also recorded of the Golgi ribbon in conventional thin sections containing 3T3 cells with a comparable axial resolution in the deconvolved dataset. © 2010 Microscopy Society of America.

Correlation properties of surface and percolation transfer of electrons

International Nuclear Information System (INIS)

Bakunin, O.G.

2002-01-01

In this work was received equation, connecting correlatively properties of surface with electrons distribution function. Usually for equilibrium is necessary a large number of collisions. Collisions are 'destroying' correlations. In case rare collisions large importance have correlations and 'memory' effects. Non-Markov's character of emitting particles by surface lead to strongly nonequilibrium condition of 'gas'. Here kinetic equation of diffusive form does not apply. Classical kinetic equation are described only conditions near to equilibrium. This work offers to use ideas anomal diffusion in phase-space. The correlation properties of surface describe by correlations of velocities of emitting electrons: B(t). We offer to use functional equation for probability collision instead of kinetic equation: ∫ 0 ν 0 W noncoll F(ν) dv = 1 - B(t). This functional allow to consider 'memory' effects. It is important for consideration of electrons and clusters near surfaces. Distribution function become direct connected with correlations. In classical Kubo-Mory theory of transfer is necessary to get nondivergences integral: D ∝ ∫ 0 ∞ B(t). In considering case we can use even 'power function'. It was used 'slow' correlation function as Kohlraush in calculations. The information about kinetics and correlations properties are containing in one functional equation. It was received solution of this equation in form Levy function: F(ν) ∝ 1/ν α exp(-1/ν). The solution of this form can not be get with help asymptotic methods of kinetic theory. Asymptotics of solution have scale-invariant character F(V) ∝ 1/V α . This indicate on fractal properties phase-space. (author)

Investigating the Effect of Biological Crusts on Some Biological Properties of Soil (Case Study: Qare Qir Rangelands of Golestan Province

Directory of Open Access Journals (Sweden)

J. Kakeh

2016-09-01

Full Text Available Introduction: Physical and biological soil crusts are the principal types of soil crusts. Physical and biological soil crusts are distributed in arid, semi-arid and sub-humid regions which constitute over 40% of the earth terrestrial surface. Biological soil crusts (BSCs result from an intimate association between soil particles and cyanobacteria, algae, fungi, lichens and mosses in different proportions which live on the surface, or in the immediately uppermost millimeters of soil. Some of the functions that BSCs influences include: water absorption and retention, nutrient retention, Carbon and nitrogen fixation, biological activate and hydrologic Status. BSCs are important from the ecological view point and their effects on the environment, especially in rangeland, and desert ecosystems and this caused which researchers have a special attention to this component of the ecosystems more than before. Materials and Methods: This study carried out in the Qara Qir rangelands of Golestan province, northeast of Iran (37º15′ - 37º23′ N &54º33′ -54º39′ E, to investigate the effects of BSCs on some of soil biological properties. Four sites including with and without BSCs cover were selected. Soil biological properties such as microbial populations, soil respiration, microbial biomass carbon and nitrogen, as well as, other effective properties such asorganic carbon percent, total nitrogen, electrical conductivity, and available water content were measured in depths of 0-5 and 5-15 cm of soil with four replications. The gathered data were analyzed by nested plot, and the mean values were compared by Duncan test. Results and Discussion: The results showed that organic carbon and water content were higher at the surface under BSCs, followed by 5-15 cm soils under BSCs. Both soil depths of uncrusted soils showed substantially lower organic carbon and water content than the BSC-covered soils. Total nitrogen was far higher in BSC-encrusted surface

Properties of Trapped Electron Bunches in a Plasma Wakefield Accelerator

Energy Technology Data Exchange (ETDEWEB)

Kirby, Neil; /SLAC

2009-10-30

Plasma-based accelerators use the propagation of a drive bunch through plasma to create large electric fields. Recent plasma wakefield accelerator (PWFA) experiments, carried out at the Stanford Linear Accelerator Center (SLAC), successfully doubled the energy for some of the 42 GeV drive bunch electrons in less than a meter; this feat would have required 3 km in the SLAC linac. This dissertation covers one phenomenon associated with the PWFA, electron trapping. Recently it was shown that PWFAs, operated in the nonlinear bubble regime, can trap electrons that are released by ionization inside the plasma wake and accelerate them to high energies. These trapped electrons occupy and can degrade the accelerating portion of the plasma wake, so it is important to understand their origins and how to remove them. Here, the onset of electron trapping is connected to the drive bunch properties. Additionally, the trapped electron bunches are observed with normalized transverse emittance divided by peak current, {epsilon}{sub N,x}/I{sub t}, below the level of 0.2 {micro}m/kA. A theoretical model of the trapped electron emittance, developed here, indicates that the emittance scales inversely with the square root of the plasma density in the non-linear 'bubble' regime of the PWFA. This model and simulations indicate that the observed values of {epsilon}{sub N,x}/I{sub t} result from multi-GeV trapped electron bunches with emittances of a few {micro}m and multi-kA peak currents. These properties make the trapped electrons a possible particle source for next generation light sources. This dissertation is organized as follows. The first chapter is an overview of the PWFA, which includes a review of the accelerating and focusing fields and a survey of the remaining issues for a plasma-based particle collider. Then, the second chapter examines the physics of electron trapping in the PWFA. The third chapter uses theory and simulations to analyze the properties of the trapped

Fractal scaling of particle size distribution and relationships with topsoil properties affected by biological soil crusts.

Directory of Open Access Journals (Sweden)

Guang-Lei Gao

Full Text Available BACKGROUND: Biological soil crusts are common components of desert ecosystem; they cover ground surface and interact with topsoil that contribute to desertification control and degraded land restoration in arid and semiarid regions. METHODOLOGY/PRINCIPAL FINDINGS: To distinguish the changes in topsoil affected by biological soil crusts, we compared topsoil properties across three types of successional biological soil crusts (algae, lichens, and mosses crust, as well as the referenced sandland in the Mu Us Desert, Northern China. Relationships between fractal dimensions of soil particle size distribution and selected soil properties were discussed as well. The results indicated that biological soil crusts had significant positive effects on soil physical structure (P<0.05; and soil organic carbon and nutrients showed an upward trend across the successional stages of biological soil crusts. Fractal dimensions ranged from 2.1477 to 2.3032, and significantly linear correlated with selected soil properties (R(2 = 0.494∼0.955, P<0.01. CONCLUSIONS/SIGNIFICANCE: Biological soil crusts cause an important increase in soil fertility, and are beneficial to sand fixation, although the process is rather slow. Fractal dimension proves to be a sensitive and useful index for quantifying changes in soil properties that additionally implies desertification. This study will be essential to provide a firm basis for future policy-making on optimal solutions regarding desertification control and assessment, as well as degraded ecosystem restoration in arid and semiarid regions.

Mechanical and electronic properties of Janus monolayer transition metal dichalcogenides

Science.gov (United States)

Shi, Wenwu; Wang, Zhiguo

2018-05-01

The mechanical and electronic properties of Janus monolayer transition metal dichalcogenides MXY (M  =  Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W; X/Y  =  S, Se, Te) were investigated using density functional theory. Results show that breaking the out-of-plane structural symmetry can be used to tune the electronic and mechanical behavior of monolayer transition metal dichalcogenides. The band gaps of monolayer WXY and MoXY are in the ranges of 0.16–1.91 and 0.94–1.69 eV, respectively. A semiconductor to metallic phase transition occurred in Janus monolayer MXY (M  =  Ti, Zr and Hf). The monolayers MXY (M  =  V, Nb, Ta and Cr) show metallic characteristics, which show no dependence on the structural symmetry breaking. The mechanical properties of MXY depended on the composition. Monolayer MXY (M  =  Mo, Ti, Zr, Hf and W) showed brittle characteristic, whereas monolayer CrXY and VXY are with ductile characteristic. The in-plane stiffness of pristine and Janus monolayer MXY are in the range between 22 and 158 N m‑1. The tunable electronic and mechanical properties of these 2D materials would advance the development of ultra-sensitive detectors, nanogenerators, low-power electronics, and energy harvesting and electromechanical systems.

influence of the substitution on the electronic properties of perylene ...

African Journals Online (AJOL)

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The higher performance found in single crystal OFETs compared to thin-film. OFETs is related to the high ... Influence of substitution on electronic properties of perylene-3,4:9,10-bis(dicarboximides). Bull. Chem. Soc. .... be good n-type materials for OFETs due to the efficient electron injection from common gold electrode, ca.

Electronic properties and Compton profiles of silver iodide

Indian Academy of Sciences (India)

We have carried out an extensive study of electronic properties of silver iodide in - and -phases. The theoretical Compton profiles, energy bands, density of states and anisotropies in momentum densities are computed using density functional theories. We have also employed full-potential linearized augmented ...

Electronic structure and magnetic properties of Pd sub(3)Fe

International Nuclear Information System (INIS)

Kuhnen, C.A.

1988-01-01

In this work we study the electronic and magnetic properties of the Pd sub(3)Fe alloy. For the ordered phase of Pd sub(3)Fe we employed the Linear Muffin-Tin Orbitals Method, with the atomic sphere approximation, which is a first principles method and includes spin polarization. The theoretical results for the thermal and magnetic properties show good agreement with experience. Here we explain the formation of the localized magnetic moments from completely itinerant electrons. We investigate the influence of the hydrogen in the physical properties of the compound Pd sub(3)Fe, where we obtain a drastic reduction in the magnetic moments at the Pd and Fe sites. This reduction is confirmed by experience. The self consistent potentials of the Pd sub(3)Fe compound were used for an analysis of the influence of the disorder in the electronic structure of Pd sub(3)Fe alloy. To this end, we employ a spin polarized version of the Green's Function Method with the Coherent Potential Approximation (or KKR-CPA). The results obtained show that in random ferromagnetic alloys different degrees of disorder occurs for the different spin directions. The formation of the magnetic moments in these alloys were explained from the existence of 'virtual crystal' states for spin up electrons and 'split band' states for spin down electrons. Finally we employ the muffin-tin orbitals to calculate the X-ray photoemission spectra of the Pd sub(3)Fe and Pd sub(3)FeH compounds, which allows us a direct comparison between theory and experiment. (author)

Effects of deformation on the electronic properties of B-C-N nanotubes

Energy Technology Data Exchange (ETDEWEB)

Azevedo, S., E-mail: sazevedo@fisica.ufpb.br [Departamento de Fisica, Universidade Federal da Paraiba, Caixa Postal 5008, 58059-900 Joao Pessoa-PB (Brazil); Rosas, A. [Departamento de Fisica, Universidade Federal da Paraiba, Caixa Postal 5008, 58059-900 Joao Pessoa-PB (Brazil); Machado, M. [Departamento de Fisica, Universidade Federal de Pelotas, Caixa Postal 354, 96010-900 Pelotas-RS (Brazil); Kaschny, J.R. [Instituto Federal da Bahia-Campus Vitoria da Conquista, Av. Amazonas 3150, 45030-220 Vitoria da Conquista-BA (Brazil); Chacham, H. [Departamento de Fisica, ICEX, Universidade Federal de Minas Gerais, Caixa Postal 702, 30123-970 Belo Horizonte-MG (Brazil)

2013-01-15

We apply first-principles methods, using density functional theory, to investigate the effects of flattening deformation on the electronic properties of BC{sub 2}N and C-doped BNNTs. Four different types of BC{sub 2}N structures are considered. Two of them are semiconductors, and the radial compression produces a significant reduction of the energy band gap. The other two types of structures are metallic, and the effect of radial compression is quite distinct. For one of them it is found the opening of a small band gap, and for the other one no changes are observed. For C-doped tubes, it is also found that the electronic properties undergo significant modifications when subjected to radial compression. - Graphical Abstract: We apply first-principles methods, using density functional theory, to investigate the effects of flattening deformation on the electronic properties of BC{sub 2}N and C-doped BNNTs. Four different types of BC{sub 2}N structures are considered. Two of them are semiconductors, and the radial compression produces a significant reduction of the energy band gap. The other two types of structures are metallic, and the effect of radial compression is quite distinct. For one of them it is found the opening of a small band gap, and for the other one no changes are observed. For C-doped tubes, it is also found that the electronic properties undergo significant modifications when subjected to radial compression. Highlights: Black-Right-Pointing-Pointer We investigated electronic properties of flattened BC{sub 2}N nanotubes. Black-Right-Pointing-Pointer The electronic states depend strongly on compression. Black-Right-Pointing-Pointer It is studied flattened BN nanotubes doped with a carbon atom. Black-Right-Pointing-Pointer The flattened C-doped structures, presents a significant reduction of the gap.

2. Brazilian Congress on Cell Biology and 7. Brazilian Colloquium on Electron Microscopy - Abstracts

International Nuclear Information System (INIS)

1980-01-01

Immunology, virology, bacteriology, genetics and protozoology are some of the subjects treated in the 2. Brazilian Congress on Cell Biology. Studies using radioisotopic techniques and ultrastructural cytological studies are presented. Use of optical - and electron microscopy in some of these studies is discussed. In the 7. Brazilian Colloquium on Electron Microscopy, the application of this technique to materials science is discussed (failure analysis in metallurgy, energy dispersion X-ray analysis, etc). (I.C.R.) [pt

Structural, electronic and spectral properties of carborane-containing boron dipyrromethenes (BODIPYs): A first-principles study

Science.gov (United States)

Li, Xiaojun

2017-10-01

In this work, we reported the geometrical structures, electronic and spectral properties of the carborane-containing BODIPYs complexes using the density functional theory calculations. In two structures, the calculated main bond lengths and bond angels of structural framework are consistent with X-ray experiment, and the two BODIPYs complexes are thermodynamically and kinetically stable. The strongest DOS band is mainly dominated by the Bsbnd B and Bsbnd H σ-bonds of carborane fragment, whereas the π-type MOs on the pyrromethene fragment contribute to the high-energy DOS bands. Analysis of the AdNDP chemical bonding indicates that the carborane cage can be stabilized by eleven delocalized 3csbnd 2e and two delocalized 4csbnd 2e σ-bonds, while the pyrromethene fragment corresponds to five delocalized 3csbnd 2e π-bonds. In addition, the main characteristic peaks of the two simulated IR spectra for the BODIPYs complexes are properly assigned. Hopefully, all these results will be helpful for understanding the electronic structures, and further stimulate the study on the biological and medical applications.

Theoretical investigation of structural and electronic properties of ultrathin nickle nanowire

Energy Technology Data Exchange (ETDEWEB)

Sing, Deobrat; Sonvane, Y. A. [Department of Applied Physics, S. V. National Institute of Technology, Surat, 395007 (India)

2016-04-13

We have performed first principles calculations for structural and electronic properties of ultrathin Nickle nanowire. We have systematically investigated the equilibrium structure and electronic properties of 4-Ni square, 5-Ni pentagonal, 5- Ni Pyramidal, 6- Ni pentagonal, 6-Ni Hexagonal and 7-Ni Hexagonal structure nanowires having different cross-sections with 4-7 Ni atoms per unit cell. The structural properties of the studied Ni nanowires were greatly different from those of face centered cubic bulk Ni. For each wire the equilibrium lattice constant was obtained. In the present result all the nanowires are found to be metallic. The density of charge revealed delocalized metallic bonding for all studied Ni nanowires.

Electronic structure and optical properties of thorium monopnictides

Indian Academy of Sciences (India)

Unknown

Indian Academy of Sciences. 165. Electronic structure and optical properties of thorium monopnictides. S KUMAR* and S AULUCK†. Physics Department, Institute of Engineering and Technology, M.J.P. Rohilkhand University, Bareilly 243 006,. India. †Department of Physics, Indian Institute of Technology, Roorkee 247 667, ...

Arbutus unedo L.: Chemical and Biological Properties

Directory of Open Access Journals (Sweden)

Maria G. Miguel

2014-09-01

Full Text Available Arbutus unedo L. (strawberry tree has a circum-Mediterranean distribution, being found in western, central and southern Europe, north-eastern Africa (excluding Egypt and Libya and the Canary Islands and western Asia. Fruits of the strawberry tree are generally used for preparing alcoholic drinks (wines, liqueurs and brandies, jams, jellies and marmalades, and less frequently eaten as fresh fruit, despite their pleasing appearance. An overview of the chemical composition of different parts of the plant, strawberry tree honey and strawberry tree brandy will be presented. The biological properties of the different parts of A. unedo and strawberry tree honey will be also overviewed.

Measurements of Lunar Dust Charging Properties by Electron Impact

Science.gov (United States)

Abbas, Mian M.; Tankosic, Dragana; Craven, Paul D.; Schneider, Todd A.; Vaughn, Jason A.; LeClair, Andre; Spann, James F.; Norwood, Joseph K.

2009-01-01

Dust grains in the lunar environment are believed to be electrostatically charged predominantly by photoelectric emissions resulting from solar UV radiation on the dayside, and on the nightside by interaction with electrons in the solar wind plasma. In the high vacuum environment on the lunar surface with virtually no atmosphere, the positive and negative charge states of micron/submicron dust grains lead to some unusual physical and dynamical dust phenomena. Knowledge of the electrostatic charging properties of dust grains in the lunar environment is required for addressing their hazardous effect on the humans and mechanical systems. It is well recognized that the charging properties of individual small micron size dust grains are substantially different from the measurements on bulk materials. In this paper we present the results of measurements on charging of individual Apollo 11 and Apollo 17 dust grains by exposing them to mono-energetic electron beams in the 10-100 eV energy range. The charging/discharging rates of positively and negatively charged particles of approx. 0.1 to 5 micron radii are discussed in terms of the sticking efficiencies and secondary electron yields. The secondary electron emission process is found to be a complex and effective charging/discharging mechanism for incident electron energies as low as 10-25 eV, with a strong dependence on particle size. Implications of the laboratory measurements on the nature of dust grain charging in the lunar environment are discussed.

Electron-irradiation induced changes in structural and magnetic properties of Fe and Co based metallic glasses

Energy Technology Data Exchange (ETDEWEB)

Kane, S.N., E-mail: kane_sn@yahoo.com [School of Physics, D.A. University, Khandwa Road Campus, Indore 452001 (India); Satalkar, M., E-mail: satalkar.manvi@gmail.com [School of Physics, D.A. University, Khandwa Road Campus, Indore 452001 (India); Ghosh, A.; Shah, M. [School of Physics, D.A. University, Khandwa Road Campus, Indore 452001 (India); Ghodke, N. [UGC-DAE CSR, University Campus, Khandwa Road, Indore 452001 (India); Pramod, R.; Sinha, A.K.; Singh, M.N.; Dwivedi, J. [Raja Ramanna Centre for Advanced Technology, P.O. CAT, Indore 452013 (India); Coisson, M.; Celegato, F.; Vinai, F.; Tiberto, P. [INRIM, Electromagnetism Division, Strada Delle Cacce 91, I-10135 TO (Italy); Varga, L.K. [RISSPO, Hungarian Academy of Sciences, P.O. Box 49, 1525 Budapest (Hungary)

2014-12-05

Highlights: • Enhancement of Ms by low electron irradiation dose in Fe-based alloy. • Variation of magnetic properties by electron irradiation induced ordered phase. • Electron irradiation alters TM-TM distance and, magnetic properties. - Abstract: Electron-irradiation induced changes in structural and, magnetic properties of Co{sub 57.6}Fe{sub 14.4}Si{sub 4.8}B{sub 19.2}Nb{sub 4}, Fe{sub 72}Si{sub 4.8}B{sub 19.2}Nb{sub 4} and, Co{sub 72}Si{sub 4.8}B{sub 19.2}Nb{sub 4} metallic glasses were studied using magnetic hysteresis and, synchrotron X-ray diffraction measurements. Results reveal composition dependent changes of magnetic properties in electron irradiated metallic glasses. A low electron irradiation dose (15 kGy) enhances saturation magnetization (up to 62%) in Fe-based alloy (Fe{sub 72}Si{sub 4.8}B{sub 19.2}Nb{sub 4}). Synchrotron XRD measurements reveal that electron irradiation transforms the amorphous matrix to a more ordered phase, accountable for changes in magnetic properties.

γ-irradiation effect on electronic properties in hydrogenated amorphous silicon

International Nuclear Information System (INIS)

Shirafuji, J.; Nagata, S.; Shirakawa, K.

1986-01-01

γ-irradiation effect on electron transport and photoelectric properties in glow-discharge hydrogenated amorphous silicon is investigated mainly by means of time-of-flight measurement. Although the electron transport changes from non-dispersive to dispersive when the total dose on γ-rays is increased, the electron mobility at room temperature is affected only slightly by γ-irradiation. The γ-irradiation introduces dominantly Si dangling bonds, allowing to study the recombination characteristic as a function of dangling bond density under controllable conditions. It is found that the electron recombination lifetime is inversely proportional to the dangling bond density. (author)

Redox-capacitor to connect electrochemistry to redox-biology.

Science.gov (United States)

Kim, Eunkyoung; Leverage, W Taylor; Liu, Yi; White, Ian M; Bentley, William E; Payne, Gregory F

2014-01-07

It is well-established that redox-reactions are integral to biology for energy harvesting (oxidative phosphorylation), immune defense (oxidative burst) and drug metabolism (phase I reactions), yet there is emerging evidence that redox may play broader roles in biology (e.g., redox signaling). A critical challenge is the need for tools that can probe biologically-relevant redox interactions simply, rapidly and without the need for a comprehensive suite of analytical methods. We propose that electrochemistry may provide such a tool. In this tutorial review, we describe recent studies with a redox-capacitor film that can serve as a bio-electrode interface that can accept, store and donate electrons from mediators commonly used in electrochemistry and also in biology. Specifically, we (i) describe the fabrication of this redox-capacitor from catechols and the polysaccharide chitosan, (ii) discuss the mechanistic basis for electron exchange, (iii) illustrate the properties of this redox-capacitor and its capabilities for promoting redox-communication between biology and electrodes, and (iv) suggest the potential for enlisting signal processing strategies to "extract" redox information. We believe these initial studies indicate broad possibilities for enlisting electrochemistry and signal processing to acquire "systems level" redox information from biology.

Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

Science.gov (United States)

Moral, Mónica; García, Gregorio; Peñas, Antonio; Garzón, Andrés; Granadino-Roldán, José M.; Melguizo, Manuel; Fernández-Gómez, Manuel

2012-10-01

This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph2Tz) and some oligomeric derivatives. Ph2Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV-Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

Polyimide-Epoxy Composites with Superior Bendable Properties for Application in Flexible Electronics

Science.gov (United States)

Lee, Sangyoup; Yoo, Taewon; Han, Youngyu; Kim, Hanglim; Han, Haksoo

2017-08-01

The need for flexible electronics with outstanding bending properties is increasing due to the demand for wearable devices and next-generation flexible or rollable smartphones. In addition, the requirements for flexible or rigid-flexible electronics are sharply increasing to achieve the design of space-saving electronic devices. In this regard, coverlay (CL) film is a key material used in the bending area of flexible electronics, albeit infrequently. Because flexible electronics undergo folding and unfolding numerous times, CL films with superior mechanical and bending properties are required so that the bending area can endure such severe stress. However, because current CL films are only used for a designated bending area in the flexible electronics panel, their highly complicated and expensive manufacturing procedure is a disadvantage. In addition, the thickness of CL films must be decreased to satisfy the ongoing requirement for increasingly thin products. However, due to the limitations of the two-layer structure of existing CL films, the manufacturing process cannot be made more cost effective by simply applying more thin film onto the board. To address this problem, we have developed liquid coverlay inks (LCIs) with superior bendable properties, in comparison with CL films, when applied onto flexible electronics using a screen-printing method. The results show that LCIs have the potential to become one of the leading candidates to replace existing CL films because of their lower cost and faster manufacturing process.

Five- and six-electron harmonium atoms: Highly accurate electronic properties and their application to benchmarking of approximate 1-matrix functionals

Science.gov (United States)

Cioslowski, Jerzy; Strasburger, Krzysztof

2018-04-01

Electronic properties of several states of the five- and six-electron harmonium atoms are obtained from large-scale calculations employing explicitly correlated basis functions. The high accuracy of the computed energies (including their components), natural spinorbitals, and their occupation numbers makes them suitable for testing, calibration, and benchmarking of approximate formalisms of quantum chemistry and solid state physics. In the case of the five-electron species, the availability of the new data for a wide range of the confinement strengths ω allows for confirmation and generalization of the previously reached conclusions concerning the performance of the presently known approximations for the electron-electron repulsion energy in terms of the 1-matrix that are at heart of the density matrix functional theory (DMFT). On the other hand, the properties of the three low-lying states of the six-electron harmonium atom, computed at ω = 500 and ω = 1000, uncover deficiencies of the 1-matrix functionals not revealed by previous studies. In general, the previously published assessment of the present implementations of DMFT being of poor accuracy is found to hold. Extending the present work to harmonically confined systems with even more electrons is most likely counterproductive as the steep increase in computational cost required to maintain sufficient accuracy of the calculated properties is not expected to be matched by the benefits of additional information gathered from the resulting benchmarks.

Treatment of textiles industrial wastewater by electron beam and biological treatment (sbr)

International Nuclear Information System (INIS)

Khomsaton Abu Bakar; Khairul Zaman Mohd Dahlan; Zulkafli Ghazali; Ting Teo Ming

2008-08-01

Study of treating textiles industrial wastewater with combined of electron beam and Tower Style Biological Treatment (TSB) was investigated in Korea. In this project, textiles wastewater was also treated with electron beam, but hybrid with Sequencing Batch Reactor (SBR). The purpose of this research is to develop combined electron beam treatment with existing biological treatment facility (SBR), of textile industries in Malaysia. The objectives of this project are to determine the effective irradiation parameter for treatment and to identify effective total retention time in SBR system. To achieve the objective, samples fill in polypropyle tray were irradiated at 1 MeV, 20 mA and 1 MeV ,5 mA at doses 11, 20, 30, 40 and 50 kGy respectively. Raw effluent and two series of irradiated effluent at 1 MeV 20 mA (11, 20, 30, 40 and 50 kGy) and 1 MeV 5 mA (11, 20, 30, 40 and 50 kGy) were then treated in SBR system. Samples were analysed at 6, 14 and 20 hrs after aeration in the SBR. The results show that, average reduction in BOD was about 2-11% after irradiated at 5 mA, and the percentage increased to 21-73% after treatment in SBR system. At 20 mA, BOD reduced to 7-29% during irradiation and the value increased to 57-87% after treatment in SBR system. (Author)

Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes

KAUST Repository

Sutton, Christopher

2015-10-30

Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic chemistry, determine not only the molecular packing but also the resulting electronic, optical, and mechanical properties of materials derived from π-conjugated molecules, oligomers, and polymers. Here, we provide an overview of the theoretical underpinnings of noncovalent intermolecular interactions and briefly discuss the computational chemistry approaches used to understand the magnitude of these interactions. These methodologies are then exploited to illustrate how noncovalent intermolecular interactions impact important electronic properties-such as the electronic coupling between adjacent molecules, a key parameter for charge-carrier transport-through a comparison between the prototype organic semiconductor pentacene with a series of N-substituted heteropentacenes. Incorporating an understanding of these interactions into the design of organic semiconductors can assist in developing novel materials systems from this fascinating molecular class. © 2015 American Chemical Society.

Structural, energetic and electronic properties of intercalated boron ...

Indian Academy of Sciences (India)

2National Institute for R&D of Isotopic and Molecular Technologies, Cluj-Napoca 400 293, Romania. MS received 8 November 2010; revised 28 March 2012. Abstract. The effects of chirality and the intercalation of transitional metal atoms inside single walled BN nano- tubes on structural, energetic and electronic properties ...

Research of the Electron Cyclotron Emission with Vortex Property excited by high power high frequency Gyrotron

Science.gov (United States)

Goto, Yuki; Kubo, Shin; Tsujimura, Tohru; Takubo, Hidenori

2017-10-01

Recently, it has been shown that the radiation from a single electron in cyclotron motion has vortex property. Although the cyclotron emission exists universally in nature, the vortex property has not been featured because this property is normally cancelled out due to the randomness in gyro-phase of electrons and the development of detection of the vortex property has not been well motivated. In this research, we are developing a method to generate the vortex radiation from electrons in cyclotron motion with controlled gyro-phase. Electron that rotates around the uniform static magnetic field is accelerated by right-hand circular polarized (RHCP) radiation resonantly when the cyclotron frequency coincides with the applied RHCP radiation frequency. A large number of electrons can be coherently accelerated in gyro-phase by a RHCP high power radiation so that these electrons can radiate coherent emission with vortex feature. We will show that vortex radiation created by purely rotating electrons for the first time.

Electronic, structural, and optical properties of host materials for inorganic phosphors

International Nuclear Information System (INIS)

Alemany, Pere; Moreira, Ibério de P.R.; Castillo, Rodrigo; Llanos, Jaime

2012-01-01

Highlights: ► We performed a first-principles DFT study of the electronic structures of several wide band gap insulators (La 2 O 3 , La 2 O 2 S, Y 2 O 3 Y 2 O 2 S, La 2 TeO 6 , and Y 2 TeO 6 ) used as host materials for inorganic phosphors. ► The electronic, structural, and optical properties calculated for these compounds are in good agreement with the available experimental data. ► The electronic structure of the M 2 TeO 6 phases exhibits distinct features that could allow a fine tuning of the optical properties of luminescent materials obtained by doping with rare earth metals. - Abstract: A family of large gap insulators used as host materials for inorganic phosphors (La 2 O 3 , La 2 O 2 S, Y 2 O 3 , Y 2 O 2 S, La 2 TeO 6 , and Y 2 TeO 6 ) have been studied by first-principles DFT based calculations. We have determined electronic, structural, and optical properties for all these compounds both at the LDA and GGA levels obtaining, in general, a good agreement with available experimental data and previous theoretical studies. The electronic structure for the M 2 TeO 6 phases, addressed in this work for the first time, reveals some significant differences with respect to the other compounds, especially in the region of the lower conduction band, where the appearance of a group of four isolated oxygen/tellurium based bands below the main part of the La (Y) centered conduction band is predicted to lead to significant changes in the optical properties of the two tellurium containing compounds with respect to the rest of compounds in the series.

Synthesis and properties of ZnFe{sub 2}O{sub 4} replica with biological hierarchical structure

Energy Technology Data Exchange (ETDEWEB)

Liu, Hongyan; Guo, Yiping, E-mail: ypguo@sjtu.edu.cn; Zhang, Yangyang; Wu, Fen; Liu, Yun; Zhang, Di, E-mail: zhangdi@sjtu.edu.cn

2013-09-20

Highlights: • ZFO replica with hierarchical structure was synthesized from butterfly wings. • Biotemplate has a significant impact on the properties of ZFO material. • Our method opens up new avenues for the synthesis of spinel ferrites. -- Abstract: ZnFe{sub 2}O{sub 4} replica with biological hierarchical structure was synthesized from Papilio paris by a sol–gel method followed by calcination. The crystallographic structure and morphology of the obtained samples were characterized by X-ray diffraction, field-emission scanning electron microscope, and transmittance electron microscope. The results showed that the hierarchical structures were retained in the ZFO replica of spinel structure. The magnetic behavior of such novel products was measured by a vibrating sample magnetometer. A superparamagnetism-like behavior was observed due to nanostructuration size effects. In addition, the ZFO replica with “quasi-honeycomb-like structure” showed a much higher specific capacitance of 279.4 F g{sup −1} at 10 mV s{sup −1} in comparison with ZFO powder of 137.3 F g{sup −1}, attributing to the significantly increased surface area. These results demonstrated that ZFO replica is a promising candidate for novel magnetic devices and supercapacitors.

Interpolation of property-values between electron numbers is inconsistent with ensemble averaging

Energy Technology Data Exchange (ETDEWEB)

Miranda-Quintana, Ramón Alain [Laboratory of Computational and Theoretical Chemistry, Faculty of Chemistry, University of Havana, Havana (Cuba); Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1 (Canada); Ayers, Paul W. [Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1 (Canada)

2016-06-28

In this work we explore the physical foundations of models that study the variation of the ground state energy with respect to the number of electrons (E vs. N models), in terms of general grand-canonical (GC) ensemble formulations. In particular, we focus on E vs. N models that interpolate the energy between states with integer number of electrons. We show that if the interpolation of the energy corresponds to a GC ensemble, it is not differentiable. Conversely, if the interpolation is smooth, then it cannot be formulated as any GC ensemble. This proves that interpolation of electronic properties between integer electron numbers is inconsistent with any form of ensemble averaging. This emphasizes the role of derivative discontinuities and the critical role of a subsystem’s surroundings in determining its properties.

Changes in diffusion properties of biological tissues associated with mechanical strain

International Nuclear Information System (INIS)

Tanaka, Kenichiro; Imae, T.; Mima, Kazuo; Sekino, Masaki; Ohsaki, Hiroyuki; Ueno, Shogo

2007-01-01

Mechanical strain in biological tissues causes a change in the diffusion properties of water molecules. This paper proposes a method of estimating mechanical strain in biological tissues using diffusion magnetic resonance imaging (MRI). Measurements were carried out on uncompressed and compressed chicken skeletal muscles. A theoretical model of the diffusion of water molecules in muscle fibers was derived based on Tanner's equation. Diameter of the muscle fibers was estimated by fitting the model equation to the measured signals. Changes in the mean diffusivity (MD), the fractional anisotropy (FA), and diameter of the muscle fiber did not have any statistical significance. The intracellular diffusion coefficient (D int ) was changed by mechanical strain (p<.05). This method has potential applications in the quantitative evaluation of strain in biological tissues, a though it poses several technical challenges. (author)

Microscopical Studies of Structural and Electronic Properties of Semiconductors

CERN Multimedia

2002-01-01

The electronic and structural properties of point defects in semiconductors, e.g. radiation defects, impurities or passivating defects can excellently be studied by the hyperfine technique of Perturbed Angular Correlation (PAC). The serious limitation of this method, the small number of chemically different radioactive PAC probe atoms can be widely overcome by means of ISOLDE. Providing shortliving isotopes, which represent common dopants as well as suitable PAC probe atoms, the ISOLDE facility enables a much broader application of PAC to problems in semiconductor physics.\\\\ Using the probe atom $^{111m}$ Cd , the whole class of III-V compounds becomes accessible for PAC investigations. First successful experiments in GaAs, InP and GaP have been performed, concerning impurity complex formation and plasma induced defects. In Si and Ge, the electronic properties~-~especially their influence on acceptor-donor interaction~-~could be exemplarily st...

Biological Applications and Transmission Electron Microscopy Investigations of Mesoporous Silica Nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Trewyn, Brian G. [Iowa State Univ., Ames, IA (United States)

2006-01-01

The research presented and discussed within involves the development of novel biological applications of mesoporous silica nanoparticles (MSN) and an investigation of mesoporous material by transmission electron microscopy (TEM). Mesoporous silica nanoparticles organically functionalized shown to undergo endocytosis in cancer cells and drug release from the pores was controlled intracellularly and intercellularly. Transmission electron microscopy investigations demonstrated the variety of morphologies produced in this field of mesoporous silica nanomaterial synthesis. A series of room-temperature ionic liquid (RTIL) containing mesoporous silica nanoparticle (MSN) materials with various particle morphologies, including spheres, ellipsoids, rods, and tubes, were synthesized. By changing the RTIL template, the pore morphology was tuned from the MCM-41 type of hexagonal mesopores to rotational moire type of helical channels, and to wormhole-like porous structures. These materials were used as controlled release delivery nanodevices to deliver antibacterial ionic liquids against Escherichia coli K12. The involvement of a specific organosiloxane function group, covalently attached to the exterior of fluorescein doped mesoporous silica nanoparticles (FITC-MSN), on the degree and kinetics of endocytosis in cancer and plant cells was investigated. The kinetics of endocystosis of TEG coated FITC-MSN is significantly quicker than FITC-MSN as determined by flow cytometry experiments. The fluorescence confocal microscopy investigation showed the endocytosis of TEG coated-FITC MSN triethylene glycol grafted fluorescein doped MSN (TEG coated-FITC MSN) into both KeLa cells and Tobacco root protoplasts. Once the synthesis of a controlled-release delivery system based on MCM-41-type mesoporous silica nanorods capped by disulfide bonds with superparamagnetic iron oxide nanoparticles was completed. The material was characterized by general methods and the dosage and kinetics of the

Anomalous optical and electronic properties of dense sodium

International Nuclear Information System (INIS)

Li Dafang; Liu Hanyu; Wang Baotian; Shi Hongliang; Zhu Shaoping; Yan Jun; Zhang Ping

2010-01-01

Based on the density functional theory, we systematically study the optical and electronic properties of the insulating dense sodium phase (Na-hp4) reported recently (Ma et al., 2009). The structure is found optically anisotropic. Through Bader analysis, we conclude that ionicity exists in the structure and becomes stronger with increasing pressure.

Electron transport properties in InAs four-terminal ballistic junctions under weak magnetic fields

International Nuclear Information System (INIS)

Koyama, M.; Fujiwara, K.; Amano, N.; Maemoto, T.; Sasa, S.; Inoue, M.

2009-01-01

We report on the electron transport properties based on ballistic electrons under magnetic fields in four-terminal ballistic junctions fabricated on an InAs/AlGaSb heterostructure. The four-terminal junction structure is composed of two longitudinal stems with two narrow wires slanted with 30 degree from the perpendicular axis. The electron focusing peak was obtained with the bend resistance measurement. Then it was investigated the nonlinear electron transport property of potential difference between longitudinal stems due to ballistic electrons with applying direct current from narrow wires. Observed nonlinearity showed clear rectification effects which have negative polarity regardless of input voltage polarity. Although this nonlinearity was qualitatively changed due to the Lorentz force under magnetic fields, the degradation of ballistic effects on nonlinear properties were observed when the current increased to higher strength. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Enhanced Electronic Properties of SnO2 via Electron Transfer from Graphene Quantum Dots for Efficient Perovskite Solar Cells.

Science.gov (United States)

Xie, Jiangsheng; Huang, Kun; Yu, Xuegong; Yang, Zhengrui; Xiao, Ke; Qiang, Yaping; Zhu, Xiaodong; Xu, Lingbo; Wang, Peng; Cui, Can; Yang, Deren

2017-09-26

Tin dioxide (SnO 2 ) has been demonstrated as an effective electron-transporting layer (ETL) for attaining high-performance perovskite solar cells (PSCs). However, the numerous trap states in low-temperature solution processed SnO 2 will reduce the PSCs performance and result in serious hysteresis. Here, we report a strategy to improve the electronic properties in SnO 2 through a facile treatment of the films with adding a small amount of graphene quantum dots (GQDs). We demonstrate that the photogenerated electrons in GQDs can transfer to the conduction band of SnO 2 . The transferred electrons from the GQDs will effectively fill the electron traps as well as improve the conductivity of SnO 2 , which is beneficial for improving the electron extraction efficiency and reducing the recombination at the ETLs/perovskite interface. The device fabricated with SnO 2 :GQDs could reach an average power conversion efficiency (PCE) of 19.2 ± 1.0% and a highest steady-state PCE of 20.23% with very little hysteresis. Our study provides an effective way to enhance the performance of perovskite solar cells through improving the electronic properties of SnO 2 .

Milk protein tailoring to improve functional and biological properties

Directory of Open Access Journals (Sweden)

JEAN-MARC CHOBERT

2012-01-01

Full Text Available Proteins are involved in every aspects of life: structure, motion, catalysis, recognition and regulation. Today's highly sophisticated science of the modifications of proteins has ancient roots. The tailoring of proteins for food and medical uses precedes the beginning of what is called biochemistry. Chemical modification of proteins was pursued early in the twentieth century as an analytical procedure for side-chain amino acids. Later, methods were developed for specific inactivation of biologically active proteins and titration of their essential groups. Enzymatic modifications were mainly developed in the seventies when many more enzymes became economically available. Protein engineering has become a valuable tool for creating or improving proteins for practical use and has provided new insights into protein structure and function. The actual and potential use of milk proteins as food ingredients has been a popular topic for research over the past 40 years. With today's sophisticated analytical, biochemical and biological research tools, the presence of compounds with biological activity has been demonstrated. Improvements in separation techniques and enzyme technology have enabled efficient and economic isolation and modification of milk proteins, which has made possible their use as functional foods, dietary supplements, nutraceuticals and medical foods. In this review, some chemical and enzymatic modifications of milk proteins are described, with particular focus on their functional and biological properties.

Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

International Nuclear Information System (INIS)

Moral, Mónica; García, Gregorio; Peñas, Antonio; Garzón, Andrés; Granadino-Roldán, José M.; Melguizo, Manuel; Fernández-Gómez, Manuel

2012-01-01

Highlights: ► We study properties of Ph 2 Tz and (PhTz) n Ph as candidates for organic electronics. ► The synthesis of Ph 2 Tz was performed through a modified Pinner-type reaction. ► IR/Raman spectra allowed to conclude that Ph 2 Tz is nearly planar in liquid phase. ► Electronic structure was studied by UV–Vis/TD-DFT methods in different solvents. ► Bandgap, E LUMO , electron mobility predict some n-type character for limit polymer. -- Abstract: This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph 2 Tz) and some oligomeric derivatives. Ph 2 Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV–Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

Effects of interfacial Fe electronic structures on magnetic and electronic transport properties in oxide/NiFe/oxide heterostructures

International Nuclear Information System (INIS)

Liu, Qianqian; Chen, Xi; Zhang, Jing-Yan; Yang, Meiyin; Li, Xu-Jing; Jiang, Shao-Long; Liu, Yi-Wei; Cao, Yi; Wu, Zheng-Long; Feng, Chun; Ding, Lei; Yu, Guang-Hua

2015-01-01

Highlights: • The magnetic and transport properties of oxide/NiFe/oxide films were studied. • The oxide (SiO 2 , MgO and HfO 2 ) has different elemental electronegativity. • Redox reaction at different NiFe/oxide interface is dependent on the oxide layer. • Different interfacial electronic structures shown by XPS influence the properties. - Abstract: We report that the magnetic and electronic transport properties in oxide/NiFe(2 nm)/oxide film (oxide = SiO 2 , MgO or HfO 2 ) are strongly influenced by the electronic structure of NiFe/oxide interface. Magnetic measurements show that there exist magnetic dead layers in the SiO 2 sandwiched film and MgO sandwiched film, whereas there is no magnetic dead layer in the HfO 2 sandwiched film. Furthermore, in the ultrathin SiO 2 sandwiched film no magnetoresistance (MR) is detected, while in the ultrathin MgO sandwiched film and HfO 2 sandwiched film the MR ratios reach 0.35% and 0.88%, respectively. The investigation by X-ray photoelectron spectroscopy reveals that the distinct interfacial redox reactions, which are dependent on the oxide layers, lead to the variation of magnetic and transport properties in different oxide/NiFe/oxide heterostructures

Stability and electronic properties of low-dimensional nanostructures

Science.gov (United States)

Guan, Jie

As the devices used in daily life become smaller and more concentrated, traditional three-dimensional (3D) bulk materials have reached their limit in size. Low-dimensional nanomaterials have been attracting more attention in research and getting widely applied in many industrial fields because of their atomic-level size, unique advanced properties, and varied nanostructures. In this thesis, I have studied the stability and mechanical and electronic properties of zero-dimensional (0D) structures including carbon fullerenes, nanotori, metallofullerenes and phosphorus fullerenes, one-dimensional (1D) structures including carbon nanotubes and phosphorus nanotubes, as well as two-dimensional (2D) structures including layered transition metal dichalcogenides (TMDs), phosphorene and phosphorus carbide (PC). I first briefly introduce the scientific background and the motivation of all the work in this thesis. Then the computational techniques, mainly density functional theory (DFT), are reviewed in Chapter 2. In Chapter 3, I investigate the stability and electronic structure of endohedral rare-earth metallofullerene La C60 and the trifluoromethylized La C60(CF3)n with n ≤ 5. Odd n is preferred due to the closed-shell electronic configuration or large HOMO-LUMO gap, which is also meaningful for the separation of C 60-based metallofullerenes. Mechanical and electronic properties of layered materials including TMDs and black phosphorus are studied in Chapter 4 and 5. In Chapter 4, a metallic NbSe2/semiconducting WSe2 bilayer is investigated and besides a rigid band shift associated with charge transfer, the presence of NbSe2 does not modify the electronic structure of WSe2. Structural similarity and small lattice mismatch results in the heterojunction being capable of efficiently transferring charge acrossthe interface. In Chapter 5, I investigate the dependence of stability and electronic band structure on the in-layer strain in bulk black phosphorus. In Chapters 6, 7 and

Structural and electronic properties of GaAs and GaP semiconductors

Energy Technology Data Exchange (ETDEWEB)

Rani, Anita [Guru Nanak College for girls, Sri Muktsar Sahib, Punjab (India); Kumar, Ranjan [Department of Physics, Panjab University, Chandigarh-160014 (India)

2015-05-15

The Structural and Electronic properties of Zinc Blende phase of GaAs and GaP compounds are studied using self consistent SIESTA-code, pseudopotentials and Density Functional Theory (DFT) in Local Density Approximation (LDA). The Lattice Constant, Equillibrium Volume, Cohesive Energy per pair, Compressibility and Band Gap are calculated. The band gaps calcultated with DFT using LDA is smaller than the experimental values. The P-V data fitted to third order Birch Murnaghan equation of state provide the Bulk Modulus and its pressure derivatives. Our Structural and Electronic properties estimations are in agreement with available experimental and theoretical data.

Electronic properties and orbital-filling mechanism in Rb-intercalated copper phthalocyanine

NARCIS (Netherlands)

Evangelista, F.; Gotter, R.; Mahne, N.; Nannarone, S.; Ruocco, A.; Rudolf, P.

2008-01-01

The evolution of the electronic properties of a thin film of copper phthalocyanine deposited on Al(100) and progressively intercalated with rubidium atoms was followed by photoemission and X-ray absorption spectroscopies. Electron donation from the Rb atoms to the C32H16N8Cu molecules results in the

Electronic structure and magnetic properties of the ThCo4B compound

International Nuclear Information System (INIS)

Benea, D.; Pop, V.; Isnard, O.

2008-01-01

Detailed theoretical investigations of the electronic and magnetic properties of the newly discovered ThCo 4 B compound have been performed. The influence of the local environment on the magnitude of the Co magnetic moments is discussed by comparing the magnetic and electronic properties in the ThCo 4 B, YCo 4 B and ThCo 5 systems. All theoretical investigations of the electronic and magnetic properties have been done using the Korringa-Kohn-Rostoker (KKR) band-structure method in the ferromagnetic state. Very good agreement of the calculated and the experimental magnetic moments is obtained. Larger exchange-splitting is observed on the 2c site which carries by far the largest magnetic moment. Comparison of the band structure calculation for ThCo 5 and ThCo 4 B reveals that the presence of boron in the Co 6i site environment induces a broadening of the electronic bands as well as a significant reduction of the exchange-splitting and a diminution of the DOS at the Fermi level. These differences are attributed to the hybridization of the boron electronic states to the cobalt 3d ones. The calculated magnetic moment is 1.94μ B /formula unit. A large difference on the magnetic moment magnitude of the two Co sites is observed since 1.30 and 0.27μ B /atom are calculated for the 2c and 6i sites, respectively. The orbital contribution is found to differ by almost an order of magnitude on both cobalt sites. The Co magnetic moment is much smaller in the ThCo 4 B than in the YCo 4 B or RCo 4 B (where R is a rare earth) isotypes evidencing the major role played by the Th-Co bands on the electronic properties

The influence of oxidation properties on the electron emission characteristics of porous silicon

International Nuclear Information System (INIS)

He, Li; Zhang, Xiaoning; Wang, Wenjiang; Wei, Haicheng

2016-01-01

Highlights: • Evaluated the oxidation properties of porous silicon from semi-quantitative methods. • Discovered the relationship between oxidation properties and emission characteristics. • Revealed the micro-essence of the electron emission of the porous silicon. - Abstract: In order to investigate the influence of oxidation properties such as oxygen content and its distribution gradient on the electron emission characteristics of porous silicon (PS) emitters, emitters with PS thickness of 8 μm, 5 μm, and 3 μm were prepared and then oxidized by electrochemical oxidation (ECO) and ECO-RTO (rapid thermal oxidation) to get different oxidation properties. The experimental results indicated that the emission current density, efficiency, and stability of the PS emitters are mainly determined by oxidation properties. The higher oxygen content and the smaller oxygen distribution gradient in the PS layer, the larger emission current density and efficiency we noted. The most favorable results occurred for the PS emitter with the smallest oxygen distribution gradient and the highest level of oxygen content, with an emission current density of 212.25 μA/cm"2 and efficiency of 59.21‰. Additionally, it also demonstrates that thick PS layer benefits to the emission stability due to its longer electron acceleration tunnel. The FN fitting plots indicated that the effective emission areas of PS emitters can be enlarged and electron emission thresholds is decreased because of the higher oxygen content and smaller distribution gradient, which were approved by the optical micrographs of top electrode of PS emitters before and after electron emission.

The influence of oxidation properties on the electron emission characteristics of porous silicon

Energy Technology Data Exchange (ETDEWEB)

He, Li [Key Laboratory of Physical Electronics and Devices of the Ministry of Education, Xi’an Jiaotong University, Xi’an 710049 (China); Zhang, Xiaoning, E-mail: znn@mail.xjtu.edu.cn [Key Laboratory of Physical Electronics and Devices of the Ministry of Education, Xi’an Jiaotong University, Xi’an 710049 (China); Wang, Wenjiang [Key Laboratory of Physical Electronics and Devices of the Ministry of Education, Xi’an Jiaotong University, Xi’an 710049 (China); Wei, Haicheng [School of Electrical and Information Engineering, Beifang University of Nationalities, Yinchuan750021 (China)

2016-09-30

Highlights: • Evaluated the oxidation properties of porous silicon from semi-quantitative methods. • Discovered the relationship between oxidation properties and emission characteristics. • Revealed the micro-essence of the electron emission of the porous silicon. - Abstract: In order to investigate the influence of oxidation properties such as oxygen content and its distribution gradient on the electron emission characteristics of porous silicon (PS) emitters, emitters with PS thickness of 8 μm, 5 μm, and 3 μm were prepared and then oxidized by electrochemical oxidation (ECO) and ECO-RTO (rapid thermal oxidation) to get different oxidation properties. The experimental results indicated that the emission current density, efficiency, and stability of the PS emitters are mainly determined by oxidation properties. The higher oxygen content and the smaller oxygen distribution gradient in the PS layer, the larger emission current density and efficiency we noted. The most favorable results occurred for the PS emitter with the smallest oxygen distribution gradient and the highest level of oxygen content, with an emission current density of 212.25 μA/cm{sup 2} and efficiency of 59.21‰. Additionally, it also demonstrates that thick PS layer benefits to the emission stability due to its longer electron acceleration tunnel. The FN fitting plots indicated that the effective emission areas of PS emitters can be enlarged and electron emission thresholds is decreased because of the higher oxygen content and smaller distribution gradient, which were approved by the optical micrographs of top electrode of PS emitters before and after electron emission.

Electronic and Optical Properties of CuO Based on DFT+U and GW Approximation

International Nuclear Information System (INIS)

Ahmad, F; Agusta, M K; Dipojono, H K

2016-01-01

We report ab initio calculations of electronic structure and optical properties of monoclinic CuO based on DFT+U and GW approximation. CuO is an antiferromagnetic material with strong electron correlations. Our calculation shows that DFT+U and GW approximation sufficiently reliable to investigate the material properties of CuO. The calculated band gap of DFT+U for reasonable value of U slightly underestimates. The use of GW approximation requires adjustment of U value to get realistic result. Hybridization Cu 3dxz, 3dyz with O 2p plays an important role in the formation of band gap. The calculated optical properties based on DFT+U and GW corrections by solving Bethe-Salpeter are in good agreement with the calculated electronic properties and the experimental result. (paper)

A geometric initial guess for localized electronic orbitals in modular biological systems

Energy Technology Data Exchange (ETDEWEB)

Beckman, P. G. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of Chicago, IL (United States); Fattebert, J. L. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Lau, E. Y. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Osei-Kuffuor, D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

2017-09-11

Recent first-principles molecular dynamics algorithms using localized electronic orbitals have achieved O(N) complexity and controlled accuracy in simulating systems with finite band gaps. However, accurately deter- mining the centers of these localized orbitals during simulation setup may require O(N³) operations, which is computationally infeasible for many biological systems. We present an O(N) approach for approximating orbital centers in proteins, DNA, and RNA which uses non-localized solutions for a set of fixed-size subproblems to create a set of geometric maps applicable to larger systems. This scalable approach, used as an initial guess in the O(N) first-principles molecular dynamics code MGmol, facilitates first-principles simulations in biological systems of sizes which were previously impossible.

Electron transport properties of indium oxide - indium nitride metal-oxide-semiconductor heterostructures

International Nuclear Information System (INIS)

Wang, C.Y.; Hauguth, S.; Polyakov, V.; Schwierz, F.; Cimalla, V.; Kups, T.; Himmerlich, M.; Schaefer, J.A.; Krischok, S.; Ambacher, O.; Morales, F.M.; Lozano, J.G.; Gonzalez, D.; Lebedev, V.

2008-01-01

The structural, chemical and electron transport properties of In 2 O 3 /InN heterostructures and oxidized InN epilayers are reported. It is shown that the accumulation of electrons at the InN surface can be manipulated by the formation of a thin surface oxide layer. The epitaxial In 2 O 3 /InN heterojunctions show an increase in the electron concentration due to the increasing band banding at the heterointerface. The oxidation of InN results in improved transport properties and in a reduction of the sheet carrier concentration of the InN epilayer very likely caused by a passivation of surface donors. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Electronic structure and transport properties of quasi-one-dimensional carbon nanomaterials

Directory of Open Access Journals (Sweden)

Y. N. Wu

2017-09-01

Full Text Available Based on the density functional theory combined with the nonequilibrium Green’s function, the influence of the wrinkle on the electronic structures and transport properties of quasi-one-dimensional carbon nanomaterials have been investigated, in which the wrinkled armchair graphene nanoribbons (wAGNRs and the composite of AGNRs and single walled carbon nanotubes (SWCNTs were considered with different connection of ripples. The wrinkle adjusts the electronic structures and transport properties of AGNRs. With the change of the strain, the wAGNRs for three width families reveal different electrical behavior. The band gap of AGNR(6 increases in the presence of the wrinkle, which is opposite to that of AGNR(5 and AGNR(7. The transport of AGNRs with the widths 6 or 7 has been modified by the wrinkle, especially by the number of isolated ripples, but it is insensitive to the strain. The nanojunctions constructed by AGNRs and SWCNTs can form the quantum wells, and some specific states are confined in wAGNRs. Although these nanojunctions exhibit the metallic, they have poor conductance due to the wrinkle. The filling of C20 into SWCNT has less influence on the electronic structure and transport of the junctions. The width and connection type of ripples have greatly influenced on the electronic structures and transport properties of quasi-one-dimensional nanomaterials.

Electronic structure and transport properties of quasi-one-dimensional carbon nanomaterials

Science.gov (United States)

Wu, Y. N.; Cheng, P.; Wu, M. J.; Zhu, H.; Xiang, Q.; Ni, J.

2017-09-01

Based on the density functional theory combined with the nonequilibrium Green's function, the influence of the wrinkle on the electronic structures and transport properties of quasi-one-dimensional carbon nanomaterials have been investigated, in which the wrinkled armchair graphene nanoribbons (wAGNRs) and the composite of AGNRs and single walled carbon nanotubes (SWCNTs) were considered with different connection of ripples. The wrinkle adjusts the electronic structures and transport properties of AGNRs. With the change of the strain, the wAGNRs for three width families reveal different electrical behavior. The band gap of AGNR(6) increases in the presence of the wrinkle, which is opposite to that of AGNR(5) and AGNR(7). The transport of AGNRs with the widths 6 or 7 has been modified by the wrinkle, especially by the number of isolated ripples, but it is insensitive to the strain. The nanojunctions constructed by AGNRs and SWCNTs can form the quantum wells, and some specific states are confined in wAGNRs. Although these nanojunctions exhibit the metallic, they have poor conductance due to the wrinkle. The filling of C20 into SWCNT has less influence on the electronic structure and transport of the junctions. The width and connection type of ripples have greatly influenced on the electronic structures and transport properties of quasi-one-dimensional nanomaterials.

Electronic properties of Mn-phthalocyanine–C60 bulk heterojunctions: Combining photoemission and electron energy-loss spectroscopy

International Nuclear Information System (INIS)

Roth, Friedrich; Herzig, Melanie; Knupfer, Martin; Lupulescu, Cosmin; Darlatt, Erik; Gottwald, Alexander; Eberhardt, Wolfgang

2015-01-01

The electronic properties of co-evaporated mixtures (blends) of manganese phthalocyanine and the fullerene C 60 (MnPc:C 60 ) have been studied as a function of the concentration of the two constituents using two supplementary electron spectroscopic methods, photoemission spectroscopy (PES) and electron energy-loss spectroscopy (EELS) in transmission. Our PES measurements provide a detailed picture of the electronic structure measured with different excitation energies as well as different mixing ratios between MnPc and C 60 . Besides a relative energy shift, the occupied electronic states of the two materials remain essentially unchanged. The observed energy level alignment is different compared to that of the related CuPc:C 60 bulk heterojunction. Moreover, the results from our EELS investigations show that, despite the rather small interface interaction, the MnPc related electronic excitation spectrum changes significantly by admixing C 60 to MnPc thin films

Study of electronic and structural properties of CaS

International Nuclear Information System (INIS)

Mirfenderski, M.; Akbarzdeh, H.; Mokhtari, A.

2003-01-01

The electronic and structural properties of CaS are calculated using full potential linearized augmented plane wave method within the local density approximation and generalized gradient approximation for the exchange -correlation energy. For both structures, NaCl structure (B1) and CsCl structure (B2), the obtained values for lattice parameters, bulk modulus and its pressure derivative and transition pressure are in reasonable agreement with the experimental values. For electronic properties, the obtained value for band gap is smaller than the experimental value as well as other calculated results based on density functional theory. Engel and Vosko calculated an exchange potential for some atoms within the so-called optimize-potential model and then used the virial relation and constructed a new exchange-correlation functional. We used that functional and obtained reasonable results for band gap. Finally we investigated the possibility for a third phase ( Zinc Blend structure) for this crystal

Electronic and transport properties of kinked graphene

DEFF Research Database (Denmark)

Rasmussen, Jesper Toft; Gunst, Tue; Bøggild, Peter

2013-01-01

Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalisation. Using first-principles calculations based on density functional theory (DFT), we investigate the reaction barrier reduction for the ads......Local curvature, or bending, of a graphene sheet is known to increase the chemical reactivity presenting an opportunity for templated chemical functionalisation. Using first-principles calculations based on density functional theory (DFT), we investigate the reaction barrier reduction...... for the adsorption of atomic hydrogen at linear bends in graphene. We find a significant barrier lowering (≈15%) for realistic radii of curvature (≈20 Å) and that adsorption along the linear bend leads to a stable linear kink. We compute the electronic transport properties of individual and multiple kink lines......, and demonstrate how these act as efficient barriers for electron transport. In particular, two parallel kink lines form a graphene pseudo-nanoribbon structure with a semimetallic/semiconducting electronic structure closely related to the corresponding isolated ribbons; the ribbon band gap translates...

Design of materials configurations for enhanced phononic and electronic properties

Science.gov (United States)

Daraio, Chiara

The discovery of novel nonlinear dynamic and electronic phenomena is presented for the specific cases of granular materials and carbon nanotubes. This research was conducted for designing and constructing optimized macro-, micro- and nano-scale structural configurations of materials, and for studying their phononic and electronic behavior. Variation of composite arrangements of granular elements with different elastic properties in a linear chain-of-sphere, Y-junction or 3-D configurations led to a variety of novel phononic phenomena and interesting physical properties, which can be potentially useful for security, communications, mechanical and biomedical engineering applications. Mechanical and electronic properties of carbon nanotubes with different atomic arrangements and microstructures were also investigated. Electronic properties of Y-junction configured carbon nanotubes exhibit an exciting transistor switch behavior which is not seen in linear configuration nanotubes. Strongly nonlinear materials were designed and fabricated using novel and innovative concepts. Due to their unique strongly nonlinear and anisotropic nature, novel wave phenomena have been discovered. Specifically, violations of Snell's law were detected and a new mechanism of wave interaction with interfaces between NTPCs (Nonlinear Tunable Phononic Crystals) was established. Polymer-based systems were tested for the first time, and the tunability of the solitary waves speed was demonstrated. New materials with transformed signal propagation speed in the manageable range of 10-100 m/s and signal amplitude typical for audible speech have been developed. The enhancing of the mitigation of solitary and shock waves in 1-D chains were demonstrated and a new protective medium was designed for practical applications. 1-D, 2-D and 3-D strongly nonlinear system have been investigated providing a broad impact on the whole area of strongly nonlinear wave dynamics and creating experimental basis for new

New pbysical methods used in the study of composition, electronic properties and surface phenomena of solid substances. I. Electronic spectroscopies

International Nuclear Information System (INIS)

Toderean, A; Ilonca, Gh.

1981-01-01

The discovery of different kinds of interactions between solids and fotonic, respectively electronic and ionic beams, leads to the development of many new, very sensitive, physical methods for the study of solids. This monograph tries to present some of these methods, useful in compositional analysis, in the study of electronic properties and of the surface processes of solid substances. This is done from the point of view both of physical phenomena underlying them and of the information obtainable with such methods. But the whole monograph is limited only to the methods based on the electronic properties of the elements existing in the solid probes studied and this paper presents only those of them in which the detected beam is an electronic one, like: ELS, DAPS, ILS, AES, AEAPS, INS, TSS, XPS and UPS. (authors)

Syringe injectable electronics

Science.gov (United States)

Hong, Guosong; Zhou, Tao; Jin, Lihua; Duvvuri, Madhavi; Jiang, Zhe; Kruskal, Peter; Xie, Chong; Suo, Zhigang; Fang, Ying; Lieber, Charles M.

2015-01-01

Seamless and minimally-invasive three-dimensional (3D) interpenetration of electronics within artificial or natural structures could allow for continuous monitoring and manipulation of their properties. Flexible electronics provide a means for conforming electronics to non-planar surfaces, yet targeted delivery of flexible electronics to internal regions remains difficult. Here, we overcome this challenge by demonstrating syringe injection and subsequent unfolding of submicrometer-thick, centimeter-scale macroporous mesh electronics through needles with a diameter as small as 100 micrometers. Our results show that electronic components can be injected into man-made and biological cavities, as well as dense gels and tissue, with > 90% device yield. We demonstrate several applications of syringe injectable electronics as a general approach for interpenetrating flexible electronics with 3D structures, including (i) monitoring of internal mechanical strains in polymer cavities, (ii) tight integration and low chronic immunoreactivity with several distinct regions of the brain, and (iii) in vivo multiplexed neural recording. Moreover, syringe injection enables delivery of flexible electronics through a rigid shell, delivery of large volume flexible electronics that can fill internal cavities and co-injection of electronics with other materials into host structures, opening up unique applications for flexible electronics. PMID:26053995

Electronic Structure Approach to Tunable Electronic Properties of Hybrid Organic-Inorganic Perovskites

Science.gov (United States)

Liu, Garnett; Huhn, William; Mitzi, David B.; Kanai, Yosuke; Blum, Volker

We present a study of the electronic structure of layered hybrid organic-inorganic perovskite (HOIP) materials using all-electron density-functional theory. Varying the nature of the organic and inorganic layers should enable systematically fine-tuning the carrier properties of each component. Using the HSE06 hybrid density functional including spin-orbit coupling (SOC), we validate the principle of tuning subsystem-specific parts of the electron band structures and densities of states in CH3NH3PbX3 (X=Cl, Br, I) compared to a modified organic component in layered (C6H5C2H4NH3) 2PbX4 (X=Cl, Br, I) and C20H22S4N2PbX4 (X=Cl, Br, I). We show that tunable shifts of electronic levels indeed arise by varying Cl, Br, I as the inorganic components, and CH3NH3+ , C6H5C2H4NH3+ , C20H22S4N22 + as the organic components. SOC is found to play an important role in splitting the conduction bands of the HOIP compounds investigated here. The frontier orbitals of the halide shift, increasing the gap, when Cl is substituted for Br and I.

Quantitative analysis of reflection electron energy loss spectra to determine electronic and optical properties of Fe–Ni alloy thin films

International Nuclear Information System (INIS)

Tahir, Dahlang; Oh, Sukh Kun; Kang, Hee Jae; Tougaard, Sven

2016-01-01

Highlights: • Electronic and optical properties of Fe-Ni alloy thin films grown on Si (1 0 0) were studied via quantitative analyses of reflection electron energy loss spectra (REELS). • The energy loss functions (ELF) are dominated by a plasmon peak at 23.6 eV for Fe and moves gradually to lower energies in Fe-Ni alloys towards the bulk plasmon energy of Ni at 20.5 eV. • Fe has a strong effect on the dielectric and optical properties of Fe-Ni alloy thin films even for an alloy with 72% Ni. Electronic and optical properties of Fe-Ni alloy thin films grown on Si (1 0 0) were studied via quantitative analyses of reflection electron energy loss spectra (REELS). - Abstract: Electronic and optical properties of Fe–Ni alloy thin films grown on Si (1 0 0) by ion beam sputter deposition were studied via quantitative analyses of reflection electron energy loss spectra (REELS). The analysis was carried out by using the QUASES-XS-REELS and QUEELS-ε(k,ω)-REELS softwares to determine the energy loss function (ELF) and the dielectric functions and optical properties by analyzing the experimental spectra. For Ni, the ELF shows peaks around 3.6, 7.5, 11.7, 20.5, 27.5, 67 and 78 eV. The peak positions of the ELF for Fe_2_8Ni_7_2 are similar to those of Fe_5_1Ni_4_9, even though there is a small peak shift from 18.5 eV for Fe_5_1Ni_4_9 to 18.7 eV for Fe_2_8Ni_7_2. A plot of n, k, ε_1, and ε_2 shows that the QUEELS-ε(k,ω)-REELS software for analysis of REELS spectra is useful for the study of optical properties of transition metal alloys. For Fe–Ni alloy with high Ni concentration (Fe_2_8Ni_7_2), ε_1, and ε_2 have strong similarities with those of Fe. This indicates that the presence of Fe in the Fe–Ni alloy thin films has a strong effect.

Electronic properties of diphenyl-s-tetrazine and some related oligomers. An spectroscopic and theoretical study

Energy Technology Data Exchange (ETDEWEB)

Moral, Monica; Garcia, Gregorio [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Penas, Antonio [Departamento de Quimica Inorganica y Organica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Garzon, Andres; Granadino-Roldan, Jose M. [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Melguizo, Manuel [Departamento de Quimica Inorganica y Organica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain); Fernandez-Gomez, Manuel, E-mail: mfg@ujaen.es [Departamento de Quimica Fisica y Analitica, Facultad de Ciencias Experimentales, Universidad de Jaen, Campus las Lagunillas, E23071 Jaen (Spain)

2012-10-26

Highlights: Black-Right-Pointing-Pointer We study properties of Ph{sub 2}Tz and (PhTz){sub n}Ph as candidates for organic electronics. Black-Right-Pointing-Pointer The synthesis of Ph{sub 2}Tz was performed through a modified Pinner-type reaction. Black-Right-Pointing-Pointer IR/Raman spectra allowed to conclude that Ph{sub 2}Tz is nearly planar in liquid phase. Black-Right-Pointing-Pointer Electronic structure was studied by UV-Vis/TD-DFT methods in different solvents. Black-Right-Pointing-Pointer Bandgap, E{sub LUMO}, electron mobility predict some n-type character for limit polymer. -- Abstract: This work presents a theoretical and spectroscopic study on the electronic and structural properties of the diphenyl-s-tetrazine molecule (Ph{sub 2}Tz) and some oligomeric derivatives. Ph{sub 2}Tz was synthesized through a variation of Pinner-type reaction which uses N-acetylcysteine as catalyst. Insight into the structure and electronic properties of the title compound was obtained through IR, Raman, UV-Vis spectra in different solvents, and theoretical calculations. Theoretical studies have been extended to different n-mers derivatives up to an ideal molecular wire through the oligomeric approximation, predicting this way electronic properties such as LUMO energy levels, electron affinity and reorganization energy in order to assess their possible applications in molecular electronics.

Electronic and optical properties of Fe, Pd, and Ti studied by reflection electron energy loss spectroscopy

International Nuclear Information System (INIS)

Tahir, Dahlang; Kraaer, Jens; Tougaard, Sven

2014-01-01

We have studied the electronic and optical properties of Fe, Pd, and Ti by reflection electron energy-loss spectroscopy (REELS). REELS spectra recorded for primary energies in the range from 300 eV to 10 keV were corrected for multiple inelastically scattered electrons to determine the effective inelastic-scattering cross section. The dielectric functions and optical properties were determined by comparing the experimental inelastic-electron scattering cross section with a simulated cross section calculated within the semi-classical dielectric response model in which the only input is Im(−1/ε) by using the QUEELS-ε(k,ω)-REELS software package. The complex dielectric functions ε(k,ω), in the 0–100 eV energy range, for Fe, Pd, and Ti were determined from the derived Im(−1/ε) by Kramers-Kronig transformation and then the refractive index n and extinction coefficient k. The validity of the applied model was previously tested and found to give consistent results when applied to REELS spectra at energies between 300 and 1000 eV taken at widely different experimental geometries. In the present paper, we provide, for the first time, a further test on its validity and find that the model also gives consistent results when applied to REELS spectra in the full range of primary electron energies from 300 eV to 10000 eV. This gives confidence in the validity of the applied method.

Nanostructured hybrid films containing nanophosphor: Fabrication and electronic spectral properties

Energy Technology Data Exchange (ETDEWEB)

Camacho, S.A. [Instituto de Biociencias, Letras e Ciencias Exatas, UNESP - Univ Estadual Paulista, Rua Cristovao Colombo, 2265, 15054-000 Sao Jose do Rio Preto, SP (Brazil); Aoki, P.H.B.; Constantino, C.J.L. [Faculdade de Ciencias e Tecnologia, UNESP - Univ Estadual Paulista, Rua Roberto Simonsen, 305, 19060-900 Presidente Prudente, SP (Brazil); Aroca, R.F. [Materials and Surface Science Group, University of Windsor, Windsor, Ont., Canada N9B3P4 (Canada); Pires, A.M., E-mail: anapires@fct.unesp.br [Faculdade de Ciencias e Tecnologia, UNESP - Univ Estadual Paulista, Rua Roberto Simonsen, 305, 19060-900 Presidente Prudente, SP (Brazil)

2012-11-15

Highlights: Black-Right-Pointing-Pointer Hybrid film containing the cationic polyelectrolyte PAH and Y{sub 2}O{sub 3}: Er, Yb nanophosphor. Black-Right-Pointing-Pointer LbL film growth was monitored by absorbance x concentration in UV-Vis absorption. Black-Right-Pointing-Pointer FTIR indicated existence of secondary interactions between PAH - nanophosphor layers. Black-Right-Pointing-Pointer The morphology and the spatial distribution of the LbL film were analyzed by Raman. Black-Right-Pointing-Pointer We observed intense electronic emission lines from doping ions in the micro-Raman. - Abstract: The intensive research of the optical properties of rare-earth ions is due to the high quantum efficiency of their emission, very narrow bands, and excellent fluorescence monochromaticity. The photoluminescence data presented here show that the nanophosphor remains a green emitter in Layer-by-Layer (LbL) films leading to potential application in optical devices or biological labeling. The LbL technique, an established method for thin film fabrication with molecular architecture control, is used in the manufacture of a hybrid film containing the cationic polyelectrolyte poly (allylamine hydrochloride) (PAH) and Y{sub 2}O{sub 3}: Er, Yb nanophosphor. The spectroscopic properties of this luminescent nanomaterial are extracted from the spectral data of the powder, cast film and LbL films. The growth of the LbL film was monitored by absorbance versus concentration plots in ultraviolet-visible (UV-Vis) absorption spectroscopy. The presence of both PAH and nanophosphor in the LbL film was confirmed by Fourier transform infrared (FTIR) absorption spectroscopy. The FTIR data also ruled out the existence of chemical interactions between the PAH and nanophosphor layers, which means that secondary interactions (like Van der Waals forces) might be the driving forces for LbL film growth. The morphology and the spatial distribution of the LbL film components along the film surface were

Mechanical properties of organic composite materials irradiated with 2 MeV electrons

International Nuclear Information System (INIS)

Egusa, S.; Kirk, M.A.; Birtcher, R.C.; Argonne National Lab., IL; Hagiwara, M.; Kawanishi, S.

1983-01-01

Four kinds of cloth-filled organic composites (filter: glass or carbon fiber; matrix; epoxy or polyimide resin) were irradiated with 2 MeV electrons at room temperature, and were examined with regard to the mechanical properties. Following irradiation the Young's (tensile) modulus of these composites remains practically unchanged even after irradiation up to 15.000 Mrad. The shear modulus and the ultimate strength, on the other hand, begin to decrease after the absorbed dose reaches about 2.000 Mrad for the glass/epoxy composite and about 5.000-10.000 Mrad for the other composites. This result is ascribed to the decrease in the capacity of load transfer from the matrix to the fiber due to the radiation damage at the interface, and the dose dependence is interpreted and formulated based on the mechanics of composite materials and the target theory used in radiation biology. As to the fracture behavior, the propagation energy increases from the beginning of irradiation. This result is attributed to the radiation-induced decrease in the bonding energy at the interface. (orig.)

Monitoring of biological odour filtration in closed environments with olfactometry and an electronic nose

NARCIS (Netherlands)

Willers, H.C.; Gijsel, de P.; Ogink, N.W.M.; Amico, D' A.; Martinelli, E.; Natale, Di C.; Ras, van N.; Waarde, van der J.

2004-01-01

Air treatment with a compact biological membrane filter, and air quality monitoring with an electronic nose were tested in the laboratory on air from a cage containing six mice. Additional analyses of air to and from the filter were performed using olfactometry and ammonia and hydrogen sulphide gas

Effects of moiré lattice structure on electronic properties of graphene

Science.gov (United States)

Huang, Lunan; Wu, Yun; Hershberger, M. T.; Mou, Daixiang; Schrunk, Benjamin; Tringides, Michael C.; Hupalo, Myron; Kaminski, Adam

2017-07-01

We study structural and electronic properties of graphene grown on silicone carbide (SiC) substrate using a scanning tunneling microscope, spot-profile-analysis low-energy electron diffraction, and angle-resolved photoemission spectroscopy. We find several new replicas of Dirac cones in the Brillouin zone. Their locations can be understood in terms of a combination of basis vectors linked to SiC 6 × 6 and graphene 6 √{3 }×6 √{3 } reconstruction. Therefore, these new features originate from the moiré caused by the lattice mismatch between SiC and graphene. More specifically, Dirac cone replicas are caused by underlying weak modulation of the ionic potential by the substrate that is then experienced by the electrons in the graphene. We also demonstrate that this effect is equally strong in single- and trilayer graphene; therefore, the additional Dirac cones are intrinsic features rather than the result of photoelectron diffraction. These new features in the electronic structure are very important for the interpretation of recent transport measurements and can assist in tuning the properties of graphene for practical applications.

Influence of electron irradiation on the structural and thermal properties of silk fibroin films

Energy Technology Data Exchange (ETDEWEB)

Asha, S.; Sangappa,; Sanjeev, Ganesh, E-mail: ganeshanjeev@rediffmail.com [Department of Studies in Physics, Mangalore University, Mangalagangotri, Mangalore - 574 199 (India)

2015-06-24

Radiation-induced changes in Bombyx mori silk fibroin (SF) films under electron irradiation were investigated and correlated with dose. SF films were irradiated in air at room temperature using 8 MeV electron beam in the range 0-150 kGy. Various properties of the irradiated SF films were studied using X-ray diffraction (XRD), Differential Scanning Calorimetry (DSC) and Thermogravimetric Analysis (TGA). Electron irradiation was found to induce changes in the physical and thermal properties, depending on the radiation dose.

Correlating substituent parameter values to electron transport properties of molecules

International Nuclear Information System (INIS)

Vedova-Brook, Natalie; Matsunaga, Nikita; Sohlberg, Karl

2004-01-01

There are a vast number of organic compounds that could be considered for use in molecular electronics. Because of this, the need for efficient and economical screening tools has emerged. We demonstrate that the substituent parameter values (σ), commonly found in advanced organic chemistry textbooks, correlate strongly with features of the charge migration process, establishing them as useful indicators of electronic properties. Specifically, we report that ab initio derived electronic charge transfer values for 16 different substituted aromatic molecules for molecular junctions correlate to the σ values with a correlation coefficient squared (R 2 ) of 0.863

Electronic Properties of Disclinations in Carbon Nanostructures

International Nuclear Information System (INIS)

Sitenko, Yu.A.; Vlasii, N.D.; Sitenko, Yu.A.; Vlasii, N.D.

2007-01-01

The recent synthesis of strictly two-dimensional atomic crystals (monolayers of carbon atoms) is promising a wealth of new phenomena and possible applications in technology and industry. Such materials are characterized by the Dirac-type spectrum of quasiparticle excitations, yielding a unique example of the truly two-dimensional 'relativistic' electronic system which, in the presence of disclinations, possesses rather unusual properties. We consider the influence of disclinations on densities of states and induced vacuum quantum numbers in grapheme

Size-dependent electronic properties of metal nanostructures

Indian Academy of Sciences (India)

Table of contents. Size-dependent electronic properties of metal nanostructures · Slide 2 · Slide 3 · Slide 4 · Slide 5 · Slide 6 · Slide 7 · Slide 8 · Slide 9 · Slide 10 · Slide 11 · Slide 12 · Slide 13 · Slide 14 · Slide 15 · Slide 16 · Slide 17 · Slide 18 · Slide 19 · Nanocrystalline film at liquid-liquid interface · Slide 21 · Slide 22.

Structural and electronic properties of L-amino acids

Science.gov (United States)

Tulip, P. R.; Clark, S. J.

2005-05-01

The structural and electronic properties of four L-amino acids alanine, leucine, isoleucine, and valine have been investigated using density functional theory (DFT) and the generalized gradient approximation. Within the crystals, it is found that the constituent molecules adopt zwitterionic configurations, in agreement with experimental work. Lattice constants are found to be in good agreement with experimentally determined values, although certain discrepancies do exist due to the description of van der Waals interactions. We find that these materials possess wide DFT band gaps in the region of 5 eV, with electrons highly localized to the constituent molecules. It is found that the main mechanisms behind crystal formation are dipolar interactions and hydrogen bonding of a primarily electrostatic character, in agreement with current biochemical understanding of these systems. The electronic structure suggests that the amine and carboxy functional groups are dominant in determining band structure.

Hydrogen doped thin film diamond. Properties and application for electronic devices

International Nuclear Information System (INIS)

Looi, H.J.

2000-01-01

The face centered cubic allotrope of carbon, diamond, is a semiconducting material which possesses a valuable combination of extreme properties such as super-hardness, highest thermal conductivity, chemical hardness, radiation hardness, wide bandgap and others. Advances in chemical vapour deposition (CVD) technology have lead to diamond becoming available in previously unattainable forms for example over large areas and with controllable purity. This has generated much research interest towards developing the knowledge and processing technology that would be necessary to fully exploit these extreme properties. Electronic devices fabricated on oxidised boron doped polycrystalline CVD diamond (PCD) displayed very poor and inconsistent characteristic. As a result, many electronic applications of polycrystalline diamond films were confined to ultra-violet (UV) and other forms of device which relied on the high intrinsic resistivity on undoped diamond films. If commercially accessible PCD films are to advance in areas which involve sophisticated electronic applications or to compete with existing semiconductors, the need for a more reliable and fully ionised dopant is paramount. This thesis describes a unique dopant discovered within the growth surface of PCD films. This dopant is related to hydrogen which arises during the growth of diamond films. The aim of this study is to characterise and identify possible applications for this form of dopant. The mechanism for carrier generation remains unknown and based on the experimental results in this work, a model is proposed. The Hall measurements conducted on this conductive layer revealed a p-type nature with promising properties for electronic device application. A more detail study based on electrical and surface science methods were carried out to identify the stability and operating conditions for this dopant. The properties of metal-semiconductor contacts on these surfaces were investigated. The fundamental knowledge

Exploring the morphological and electronic properties of silicene superstructures

International Nuclear Information System (INIS)

Grazianetti, Carlo; Chiappe, Daniele; Cinquanta, Eugenio; Tallarida, Grazia; Fanciulli, Marco; Molle, Alessandro

2014-01-01

Silicene, the Si counterpart of graphene, grows on Ag(111) forming domains. Investigation, by means of scanning tunneling microscopy, of morphological properties is carried out by considering post-deposition process. Particular attention is here addressed to the post-deposition annealing temperature, which plays an important role in determining the resulting morphology. On the other hand, electronic properties are probed by scanning tunneling spectroscopy and a position-dependent local density of states results, which can be understood in terms of symmetry breaking in the honeycomb lattice.

Exploring the morphological and electronic properties of silicene superstructures

Energy Technology Data Exchange (ETDEWEB)

Grazianetti, Carlo, E-mail: carlo.grazianetti@mdm.imm.cnr.it [Laboratorio MDM, IMM-CNR, via C. Olivetti 2, I-20864 Agrate Brianza, MB (Italy); Dipartimento di Scienza dei Materiali, Università degli Studi di Milano Bicocca, via R. Cozzi 53, I-20126 Milano, MI (Italy); Chiappe, Daniele; Cinquanta, Eugenio; Tallarida, Grazia [Laboratorio MDM, IMM-CNR, via C. Olivetti 2, I-20864 Agrate Brianza, MB (Italy); Fanciulli, Marco [Laboratorio MDM, IMM-CNR, via C. Olivetti 2, I-20864 Agrate Brianza, MB (Italy); Dipartimento di Scienza dei Materiali, Università degli Studi di Milano Bicocca, via R. Cozzi 53, I-20126 Milano, MI (Italy); Molle, Alessandro, E-mail: alessandro.molle@mdm.imm.cnr.it [Laboratorio MDM, IMM-CNR, via C. Olivetti 2, I-20864 Agrate Brianza, MB (Italy)

2014-02-01

Silicene, the Si counterpart of graphene, grows on Ag(111) forming domains. Investigation, by means of scanning tunneling microscopy, of morphological properties is carried out by considering post-deposition process. Particular attention is here addressed to the post-deposition annealing temperature, which plays an important role in determining the resulting morphology. On the other hand, electronic properties are probed by scanning tunneling spectroscopy and a position-dependent local density of states results, which can be understood in terms of symmetry breaking in the honeycomb lattice.

Morphological and electronic properties of epitaxial graphene on SiC

International Nuclear Information System (INIS)

Yakimova, R.; Iakimov, T.; Yazdi, G.R.; Bouhafs, C.; Eriksson, J.; Zakharov, A.; Boosalis, A.; Schubert, M.; Darakchieva, V.

2014-01-01

We report on the structural and electronic properties of graphene grown on SiC by high-temperature sublimation. We have studied thickness uniformity of graphene grown on 4H–SiC (0 0 0 1), 6H–SiC (0 0 0 1), and 3C–SiC (1 1 1) substrates and investigated in detail graphene surface morphology and electronic properties. Differences in the thickness uniformity of the graphene layers on different SiC polytypes is related mainly to the minimization of the terrace surface energy during the step bunching process. It is also shown that a lower substrate surface roughness results in more uniform step bunching and consequently better quality of the grown graphene. We have compared the three SiC polytypes with a clear conclusion in favor of 3C–SiC. Localized lateral variations in the Fermi energy of graphene are mapped by scanning Kelvin probe microscopy. It is found that the overall single-layer graphene coverage depends strongly on the surface terrace width, where a more homogeneous coverage is favored by wider terraces. It is observed that the step distance is a dominating, factor in determining the unintentional doping of graphene from the SiC substrate. Microfocal spectroscopic ellipsometry mapping of the electronic properties and thickness of epitaxial graphene on 3C–SiC (1 1 1) is also reported. Growth of one monolayer graphene is demonstrated on both Si- and C-polarity of the 3C–SiC substrates and it is shown that large area homogeneous single monolayer graphene can be achieved on the Si-face substrates. Correlations between the number of graphene monolayers on one hand and the main transition associated with an exciton enhanced van Hove singularity at ∼4.5 eV and the free-charge carrier scattering time, on the other are established. It is shown that the interface structure on the Si- and C-polarity of the 3C–SiC (1 1 1) differs and has a determining role for the thickness and electronic properties homogeneity of the epitaxial graphene.

Recent Advancements in Liquid Metal Flexible Printed Electronics: Properties, Technologies, and Applications

Directory of Open Access Journals (Sweden)

Xuelin Wang

2016-11-01

Full Text Available This article presents an overview on typical properties, technologies, and applications of liquid metal based flexible printed electronics. The core manufacturing material—room-temperature liquid metal, currently mainly represented by gallium and its alloys with the properties of excellent resistivity, enormous bendability, low adhesion, and large surface tension, was focused on in particular. In addition, a series of recently developed printing technologies spanning from personal electronic circuit printing (direct painting or writing, mechanical system printing, mask layer based printing, high-resolution nanoimprinting, etc. to 3D room temperature liquid metal printing is comprehensively reviewed. Applications of these planar or three-dimensional printing technologies and the related liquid metal alloy inks in making flexible electronics, such as electronical components, health care sensors, and other functional devices were discussed. The significantly different adhesions of liquid metal inks on various substrates under different oxidation degrees, weakness of circuits, difficulty of fabricating high-accuracy devices, and low rate of good product—all of which are challenges faced by current liquid metal flexible printed electronics—are discussed. Prospects for liquid metal flexible printed electronics to develop ending user electronics and more extensive applications in the future are given.

Electronic and magnetic properties of modified silicene/graphene hybrid: Ab initio study

Energy Technology Data Exchange (ETDEWEB)

Chowdhury, Suman; Jana, Debnarayan, E-mail: cujanad@yahoo.com

2016-11-01

Among other two-dimensional (2D) novel materials, graphene and silicene both have drawn intense research interest among the researchers because they possess some unique intriguing properties which can change the scenario of the current electronic industry. In this work we have studied the electronic and the magnetic properties of a new kind of materials which is the hybrid of these two materials. Density functional theory (DFT) has been employed to calculate the relevant electronic and magnetic properties of this hybrid material. The pristine structure is modified by substitutional doping or by creating vacancy (Y-X, where one Y atom (Si or C) has been replaced by one X atom (B, N, Al, P or void)). The calculations have revealed that void systems are unstable while Si-B and Si-N are most stable ones. It has been noticed that some of these doped structures are magnetic in nature having induced mid-gap states in the system. In particular, Si-void structure is unstable yet it possess the highest magnetic moment of the order of 4 μ{sub B} (μ{sub B} being the Bohr magneton). The estimated band gaps of modified silicene/graphene hybrid from spin polarized partial density of states (PDOS) vary between 1.43–2.38 eV and 1.58–2.50 eV for spin-up and spin-down channel respectively. The implication of midgap states has been critically analysed in the light of magnetic nature. This study may be useful to build hybrid spintronic devices with controllable gap for spin up and spin down states. - Graphical abstract: We have studied the electronic and magnetic properties of silicene/graphene hybrid by employing density functional theory (DFT). - Highlights: • Electronic and magnetic properties of two dimensional graphene/silicene hybrid have been explored. • There is no magnetism in the system for a single carbon atom vacancy. • A net magnetic moment of 4.0 Bohr magneton is observed for a single silicon atom vacancy. • Unpaired electrons introduce mid-gap states which

Outline of irradiation service equipment and properties of its electron beam

International Nuclear Information System (INIS)

Kagehira, K.; Shakudo, T.

2002-01-01

Current ethylene oxide sterilization becomes a subject of discussion on the safety for workers' health. On the other hand, demands for sterilization of disposable health care products and food packaging materials are increasing. On this situation, it is progressing to switch to radiation sterilization witch is easy to adapt to requirements of ISO validation, in particular to electron beam sterilization using electron accelerator, which is safer and easier to control. Our company started electron beam treatment service such as pasteurization, disinfestation, and improvement of polymers as well as sterilization, with introducing a high energy and high power electron accelerator. In this paper, basics of e-beam sterilization, outline of the irradiation service plant and the electron accelerator, and the properties of its electron beam are described. (author)

Electronic properties of a new structured Sin/O superlattice

Directory of Open Access Journals (Sweden)

S. Yu

2016-11-01

Full Text Available Silicon is a material which dominants the semiconductor industry and has a well-established processing technology based on it. However, silicon has an indirect-bandgap and is not efficient in light emitting. This limits its applications in optoelectronics. In this paper, we proposed a new structural model for the silicon-based superlattice, i.e., the Sin/O one. The model consists of alternating films of n-layers of Si and a monolayer of oxygen along z-direction, together with a surface cell of Si(001 (2×1 reconstruction in the x-y plane. The importance of employing such a Si(001 (2×1 reconstruction is that all the electrons at interface can be strongly bonded. Our results showed interesting electronic properties, e.g., the band folding and large band gap of bulk Si, when the thickness of the silicon layers was increased (but still thin. Our structure might also offer other interesting properties.

Structural, Electronic, Magnetic, and Vibrational Properties of Graphene and Silicene: A First-Principles Perspective

KAUST Repository

Kaloni, Thaneshwor P.

2013-11-01

This thesis covers the structural, electronic, magnetic, and vibrational properties of graphene and silicene. In Chapter I, we will start with an introduction to graphene and silicene. In Chapter II, we will briefly discuss about the methodology (i. e. density functional theory)In Chapter III, we will introduce band gap opening in graphene either by introducing defects/doping or by creating superlattices with h-BN substrate. In Chapter IV, we will focus on the structural and electronic properties of K and Ge-intercalated graphene on SiC(0001). In addition, the enhancement of the superconducting transition temperature in Li-decorated graphene supported by h-BN substrate will be discussed. In Chapter V, we will discuss the vibrational properties of free-standing silicene. In addition, superlattices of silicene with h-BN as well as the phase transition in silicene by applying an external electric field will be discussed. The electronic and magnetic properties transition metal decorated silicene will be discussed, in particular the realization of the quantum anomalous Hall effect will be addressed. Furthermore, the structural, electronic, and magnetic properties of Mn decorated silicene supported by h-BN substrate will be discussed. The conclusion is included in Chapters VI. Finally, we will end with references and a list of publications for this thesis.

Electronic transport properties of (fluorinated) metal phthalocyanine

KAUST Repository

Fadlallah, M M; Eckern, U; Romero, A H; Schwingenschlö gl, Udo

2015-01-01

The magnetic and transport properties of the metal phthalocyanine (MPc) and F16MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S–Au wires are investigated by density functional theory within the local density approximation, including local electronic correlations on the central metal atom. The magnetic moments are found to be considerably modified under fluorination. In addition, they do not depend exclusively on the configuration of the outer electronic shell of the central metal atom (as in isolated MPc and F16MPc) but also on the interaction with the leads. Good agreement between the calculated conductance and experimental results is obtained. For M = Ag, a high spin filter efficiency and conductance is observed, giving rise to a potentially high sensitivity for chemical sensor applications.

Electronic transport properties of (fluorinated) metal phthalocyanine

KAUST Repository

Fadlallah, M M

2015-12-21

The magnetic and transport properties of the metal phthalocyanine (MPc) and F16MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S–Au wires are investigated by density functional theory within the local density approximation, including local electronic correlations on the central metal atom. The magnetic moments are found to be considerably modified under fluorination. In addition, they do not depend exclusively on the configuration of the outer electronic shell of the central metal atom (as in isolated MPc and F16MPc) but also on the interaction with the leads. Good agreement between the calculated conductance and experimental results is obtained. For M = Ag, a high spin filter efficiency and conductance is observed, giving rise to a potentially high sensitivity for chemical sensor applications.

Optical properties and electronic transitions of DNA oligonucleotides as a function of composition and stacking sequence.

Science.gov (United States)

Schimelman, Jacob B; Dryden, Daniel M; Poudel, Lokendra; Krawiec, Katherine E; Ma, Yingfang; Podgornik, Rudolf; Parsegian, V Adrian; Denoyer, Linda K; Ching, Wai-Yim; Steinmetz, Nicole F; French, Roger H

2015-02-14

The role of base pair composition and stacking sequence in the optical properties and electronic transitions of DNA is of fundamental interest. We present and compare the optical properties of DNA oligonucleotides (AT)10, (AT)5(GC)5, and (AT-GC)5 using both ab initio methods and UV-vis molar absorbance measurements. Our data indicate a strong dependence of both the position and intensity of UV absorbance features on oligonucleotide composition and stacking sequence. The partial densities of states for each oligonucleotide indicate that the valence band edge arises from a feature associated with the PO4(3-) complex anion, and the conduction band edge arises from anti-bonding states in DNA base pairs. The results show a strong correspondence between the ab initio and experimentally determined optical properties. These results highlight the benefit of full spectral analysis of DNA, as opposed to reductive methods that consider only the 260 nm absorbance (A260) or simple purity ratios, such as A260/A230 or A260/A280, and suggest that the slope of the absorption edge onset may provide a useful metric for the degree of base pair stacking in DNA. These insights may prove useful for applications in biology, bioelectronics, and mesoscale self-assembly.

Distorted wave calculations for electron loss process induced by bare ion impact on biological targets

International Nuclear Information System (INIS)

Monti, J.M.; Tachino, C.A.; Hanssen, J.; Fojón, O.A.; Galassi, M.E.; Champion, C.; Rivarola, R.D.

2014-01-01

Distorted wave models are employed to investigate the electron loss process induced by bare ions on biological targets. The two main reactions which contribute to this process, namely, the single electron ionization as well as the single electron capture are here studied. In order to further assess the validity of the theoretical descriptions used, the influence of particular mechanisms are studied, like dynamic screening for the case of electron ionization and energy deposition on the target by the impacting projectile for the electron capture one. Results are compared with existing experimental data. - Highlights: ► Distorted wave models are used to investigate ion-molecule collisions. ► Differential and total cross-sections for capture and ionization are evaluated. ► The influence of dynamic screening is determined. ► Capture reaction dominates the mean energy deposited by the projectile on the target

Generalized Fokker-Planck theory for electron and photon transport in biological tissues: application to radiotherapy.

Science.gov (United States)

Olbrant, Edgar; Frank, Martin

2010-12-01

In this paper, we study a deterministic method for particle transport in biological tissues. The method is specifically developed for dose calculations in cancer therapy and for radiological imaging. Generalized Fokker-Planck (GFP) theory [Leakeas and Larsen, Nucl. Sci. Eng. 137 (2001), pp. 236-250] has been developed to improve the Fokker-Planck (FP) equation in cases where scattering is forward-peaked and where there is a sufficient amount of large-angle scattering. We compare grid-based numerical solutions to FP and GFP in realistic medical applications. First, electron dose calculations in heterogeneous parts of the human body are performed. Therefore, accurate electron scattering cross sections are included and their incorporation into our model is extensively described. Second, we solve GFP approximations of the radiative transport equation to investigate reflectance and transmittance of light in biological tissues. All results are compared with either Monte Carlo or discrete-ordinates transport solutions.

DNA Nucleotides Detection via capacitance properties of Graphene

Science.gov (United States)

Khadempar, Nahid; Berahman, Masoud; Yazdanpanah, Arash

2016-05-01

In the present paper a new method is suggested to detect the DNA nucleotides on a first-principles calculation of the electronic features of DNA bases which chemisorbed to a graphene sheet placed between two gold electrodes in a contact-channel-contact system. The capacitance properties of graphene in the channel are surveyed using non-equilibrium Green's function coupled with the Density Functional Theory. Thus, the capacitance properties of graphene are theoretically investigated in a biological environment, and, using a novel method, the effect of the chemisorbed DNA nucleotides on electrical charges on the surface of graphene is deciphered. Several parameters in this method are also extracted including Electrostatic energy, Induced density, induced electrostatic potential, Electron difference potential and Electron difference density. The qualitative and quantitative differences among these parameters can be used to identify DNA nucleotides. Some of the advantages of this approach include its ease and high accuracy. What distinguishes the current research is that it is the first experiment to investigate the capacitance properties of gaphene changes in the biological environment and the effect of chemisorbed DNA nucleotides on the surface of graphene on the charge.

Electronic and magnetic properties of MnAu nanoparticles

Energy Technology Data Exchange (ETDEWEB)

Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, Safi 46000 (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble Cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Mounkachi, O; El moussaoui, H. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco)

2014-03-15

Self-consistent ab initio calculations, based on DFT (Density Functional Theory) approach and using FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the MnAu nanoparticles. Polarized spin is included in calculations within the framework of the antiferromagnetic. The Mn magnetic moments where considered to be along c axes. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The zero-field high temperature static susceptibility series of the magnetic moment (m) and nearest-neighbour Heisenberg and XY models on a MnAu nanoparticles is thoroughly analyzed by means of a power series coherent anomaly method (CAM) for different nanoparticles. The exchanges interactions between the magnetic atoms are obtained for MnAu nanoparticles. - Highlights: • The electronic properties of the MnAu nanoparticles are studied using the DFT and FLAPW. • Magnetic moment is computed. • The ab initio calculations are used as input for HTSEs to compute other magnetic parameters. • The exchanges interactions and blocking temperature are obtained for MnAu nanoparticles.

Electronic and magnetic properties of MnAu nanoparticles

International Nuclear Information System (INIS)

Masrour, R.; Hlil, E.K.; Hamedoun, M.; Benyoussef, A.; Mounkachi, O; El moussaoui, H.

2014-01-01

Self-consistent ab initio calculations, based on DFT (Density Functional Theory) approach and using FLAPW (Full potential Linear Augmented Plane Wave) method, are performed to investigate both electronic and magnetic properties of the MnAu nanoparticles. Polarized spin is included in calculations within the framework of the antiferromagnetic. The Mn magnetic moments where considered to be along c axes. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The zero-field high temperature static susceptibility series of the magnetic moment (m) and nearest-neighbour Heisenberg and XY models on a MnAu nanoparticles is thoroughly analyzed by means of a power series coherent anomaly method (CAM) for different nanoparticles. The exchanges interactions between the magnetic atoms are obtained for MnAu nanoparticles. - Highlights: • The electronic properties of the MnAu nanoparticles are studied using the DFT and FLAPW. • Magnetic moment is computed. • The ab initio calculations are used as input for HTSEs to compute other magnetic parameters. • The exchanges interactions and blocking temperature are obtained for MnAu nanoparticles

Physical, chemical, and biological properties of radiocerium relevant to radiation protection guidelines

International Nuclear Information System (INIS)

Anon.

1978-01-01

Present knowledge of the relevant physical, chemical, and biological properties of radiocerium as a basis for establishing radiation protection guidelines is summarized. The first section of the report reviews the chemical and physical properties of radiocerium relative to the biological behavior of internally-deposited cerium and other lanthanides. The second section of the report gives the sources of radiocerium in the environment and the pathways to man. The third section of the report describes the metabolic fate of cerium in several mammalian species as a basis for predicting its metabolic fate in man. The fourth section of the report considers the biomedical effects of radiocerium in light of extensive animal experimentation. The last two sections of the report describe the history of radiation protection guidelines for radiocerium and summarize data required for evaluating the adequacy of current radiation protection guidelines. Each section begins with a summary of the most important findings that follow

Electronic and chemical properties of barium and indium clusters

International Nuclear Information System (INIS)

Onwuagba, B.N.

1992-11-01

The ground state electronic and chemical properties of divalent barium and trivalent indium are investigated in a self-consistent manner using the spin-polarized local density approximation in the framework of Density Functional Theory. A jellium model is adopted in the spirit of Gunnarsson and Lundqvist exchange and correlation energies and the calculated properties primarily associated with the s-p orbitals in barium and p orbitals in indium provide deepened insight towards the understanding of the mechanisms to the magic numbers in both clusters. (author). 21 refs, 5 figs

Electronic and optical properties of AgAlO_2: A first-principles study

International Nuclear Information System (INIS)

Bhamu, K.C.; Priolkar, K.R.

2017-01-01

In this paper, we present electronic and optical properties of silver-based delafossite compound AgAlO_2 (AAO). For the electronic properties, we have computed band structure and density of states. The origin of band structure is elucidated in terms of density of states. A significant contribution in band structure comes from Ag-4d and O-2p states around the Fermi level. The estimated band gap shows the indirect semiconducting nature of AAO having the band gap value of 2.34 eV. For the optical properties, we have calculated frequency dependent dielectric functions. The peaks in the imaginary component of dielectric function are explained by electronic transitions in the dispersion relation. Our computed results are in agreement with those available in the literature. The wide band gap and hence transparency for the UV and visible incident light photons makes AAO a precious material for transparent electronics. - Highlights: • Applied different-different types of exchange-correlations and potentials. • Becke–Johnson with Hubbard potential (BJ + U) is better for 2H-AgAlO_2. • Band gap is in reasonable agreement with experimentally reported. • Origin of energy bands is elucidated in terms of density of states. • 2H-AgAlO_2 is a promising candidate for transparent electronics.

Dielectric properties of electron irradiated PbZrO 3 thin films

Indian Academy of Sciences (India)

The present paper deals with the study of the effects of electron (8 MeV) irradiation on the dielectric and ferroelectric properties of PbZrO3 thin films grown by sol–gel technique. The films were (0.62 m thick) subjected to electron irradiation using Microtron accelerator (delivered dose 80, 100, 120 kGy). The films were well ...

Electronic transport properties of 4f shell elements of liquid metal using hard sphere Yukawa system

Science.gov (United States)

Patel, H. P.; Sonvane, Y. A.; Thakor, P. B.

2018-04-01

The electronic transport properties are analyzed for 4f shell elements of liquid metals. To examine the electronic transport properties like electrical resistivity (ρ), thermal conductivity (σ) and thermo electrical power (Q), we used our own parameter free model potential with the Hard Sphere Yukawa (HSY) reference system. The screening effect on aforesaid properties has been examined by using different screening functions like Hartree (H), Taylor (T) and Sarkar (S). The correlations of our resultsand other data with available experimental values are intensely promising. Also, we conclude that our newly constructed parameter free model potential is capable of explaining the above mentioned electronic transport properties.

Semiconductor interfaces of polycrystalline CdTe thin-film solar cells. Characterization and modification of electronic properties

International Nuclear Information System (INIS)

Fritsche, J.

2003-01-01

In this thesis for the first time the electronic properties of the semiconductor interfaces in polycrystalline CdTe thin-film solar cells, as well as the morphological and electronic properties of the single semiconductor surfaces were systematically characterized by surface-sensitive measuring methods. The morphological surface properties were analyzed by scanning force microscopy. As substrate materials with SnO 2 /ITO covered glass was applied, where the CdS and CdTe layers were deposited. Furthermore the electronic and morphological material properties of differently treated SnO 2 surfaces were characterized. Beside the studies with scanning force microscopy sputtering depth profiles and X-ray photoelectron spectroscopy were measured

Identification of conduction and hot electron property in ZnS, ZnO and SiO2

International Nuclear Information System (INIS)

Huang Jinzhao; Xu Zheng; Zhao Suling; Li Yuan; Yuan Guangcai; Wang Yongsheng; Xu Xurong

2007-01-01

The impact excitation and ionization is the most important process in layered optimization scheme and solid state cathodoluminescence. The conduction property (semiconductor property) of SiO 2 , ZnS and ZnO is studied based on organic/inorganic electroluminescence. The hot electron property (acceleration and multiplication property) of SiO 2 and ZnS is investigated based on the solid state cathodoluminescence. The results show that the SiO 2 has the fine hot electron property and the conduction property is not as good as ZnO and ZnS

Electronic and transport properties of Cobalt-based valence tautomeric molecules and polymers

Science.gov (United States)

Chen, Yifeng; Calzolari, Arrigo; Buongiorno Nardelli, Marco

2011-03-01

The advancement of molecular spintronics requires further understandings of the fundamental electronic structures and transport properties of prototypical spintronics molecules and polymers. Here we present a density functional based theoretical study of the electronic structures of Cobalt-based valence tautomeric molecules Co III (SQ)(Cat)L Co II (SQ)2 L and their polymers, where SQ refers to the semiquinone ligand, and Cat the catecholate ligand, while L is a redox innocent backbone ligand. The conversion from low-spin Co III ground state to high-spin Co II excited state is realized by imposing an on-site potential U on the Co atom and elongating the Co-N bond. Transport properties are subsequently calculated by extracting electronic Wannier functions from these systems and computing the charge transport in the ballistic regime using a Non-Equilibrium Green's Function (NEGF) approach. Our transport results show distinct charge transport properties between low-spin ground state and high-spin excited state, hence suggesting potential spintronics devices from these molecules and polymers such as spin valves.

First-principles investigation on structural and electronic properties of antimonene nanoribbons and nanotubes

Science.gov (United States)

Nagarajan, V.; Chandiramouli, R.

2018-03-01

The electronic properties of antimonene nanotubes and nanoribbons hydrogenated along the zigzag and armchair borders are investigated with the help of density functional theory (DFT) method. The structural stability of antimonene nanostructures is confirmed with the formation energy. The electronic properties of hydrogenated zigzag and armchair antimonene nanostructures are studied in terms of highest occupied molecular orbital (HOMO) & lowest unoccupied molecular orbital (LUMO) gap and density of states (DOS) spectrum. Moreover, due to the influence of buckled orientation, hydrogen passivation and width of antimonene nanostructures, the HOMO-LUMO gap widens in the range of 0.15-0.41 eV. The findings of the present study confirm that the electronic properties of antimonene nanostructures can be tailored with the influence of width, orientation of the edges, passivation with hydrogen and morphology of antimonene nanostructures (nanoribbons, nanotubes), which can be used as chemical sensor and for spintronic devices.

Surface properties and microporosity of polyhydroxybutyrate under scanning electron microscopy

International Nuclear Information System (INIS)

Raouf, A.A.; Samsudin, A.R.; Samian, R.; Akool, K.; Abdullah, N.

2004-01-01

This study was designed to investigate the surface properties especially surface porosity of polyhydroxybutyrate (PHB) using scanning electron microscopy. PHB granules were sprinkled on the double-sided sticky tape attached on a SEM aluminium stub and sputtered with gold (10nm thickness) in a Polaron SC515 Coater, following which the samples were placed into the SEM specimen chamber for viewing and recording. Scanning electron micrographs with different magnification of PHB surface revealed multiple pores with different sizes. (Author)

Fine-tuning of electronic properties in donor-acceptor conjugated polymers based on oligothiophenes

Science.gov (United States)

Imae, Ichiro; Sagawa, Hitoshi; Harima, Yutaka

2018-03-01

A novel series of donor-acceptor conjugated polymers having oligothiophenes with well-defined structures were synthesized and their optical, electrochemical, and photovoltaic properties were investigated. It was found that the absorption bands of polymers were red-shifted with increasing number of ethylenedioxy groups added to each oligothiophene unit and that their band edges reached over 1000 nm. The systematical fine-tuning of the electronic properties was achieved using the chemical structures of oligothiophene units. Photovoltaic cells based on polymer/(6,6)-phenyl C61 butyric acid methyl ester (PC61BM) exhibited power conversion efficiencies in the range from 0.004 to 1.10%, reflecting the electronic properties of the polymers.

Specific biological properties of Listeria innocua spp. isolated in Primorye Territory

Directory of Open Access Journals (Sweden)

E. A. Zaitseva

2017-01-01

Full Text Available Rationale: Most cases of listeriosis are caused by the pathogenic Listeria monocytogenes. Some cases of isolation of L.  innocua with pathogenicity factors from foods have been published, as well as on the cases of the disease in humans caused by this species. Aim: To assess biological properties including potential pathogenicity of L.  innocua, isolated from food and environmental objects. Materials and methods: We performed microbiological study of L. innocua cultures isolated from foods (n = 35 and environmental objects (n = 15 on the territory of Primorye Territory (Russian Federation, as well as assessment of their sensitivity to antibiotics. Results: The studied L.  innocua cultures showed stable phenotypic features of their biological properties, such as morphology, typical colony growth on the medium with characteristic odor of fermented milk, blue or blue-green luminescence induced by inclined light, presence of catalase activity and absence of the oxidase activity. Only 38 ± 6.9% of L.  innocua demonstrated movements at T 22 °С. L.  innocua cultures did not ferment mannitol (100% of cultures; they degraded ramnose to its acid without gas (70 ± 6.5% and degraded xylose (42.8 ± 7%. Listeria isolated from vegetables and environmental objects could ferment ramnose (92.8 ± 7.2% of the studied cultures and xylose (28.5 ± 12.5% more frequently than L. innocua isolated from meat and fish foods. L.  innocua demonstrated variable biochemical activities towards mannose (92 ± 3.8%, saccharose (85.7 ± 7.8% and melesitose (76.2 ± 9.5%. L. innocua cultures with hemolytic activity (34 ± 6.7% (α or β  type were isolated, more commonly from fish products. All Listeria irrespective of their isolation source showed lipase activity. L.  innocua cultures from foods and environmental objects were highly sensitive to antimicrobials from the following classes: penicillins (ampicillin, carbenicillin, combined amoxicillin and clavulanic

Structural and electronic properties of hydrosilylated silicon surfaces

Energy Technology Data Exchange (ETDEWEB)

Baumer, A.

2005-11-15

The structural and electronic properties of alkyl-terminated Si surfaces prepared by thermallyinduced hydrosilylation have been studied in detail in the preceding chapters. Various surfaces have been used for the functionalization ranging from crystalline Si over amorphous hydrogenated Si to nanoscaled materials such as Si nanowires and nanoparticles. In each case, the alkyl-terminated surfaces have been compared to the native oxidized and H-terminated surfaces. (orig.)

Direct Electron Transfer of Enzymes in a Biologically Assembled Conductive Nanomesh Enzyme Platform.

Science.gov (United States)

Lee, Seung-Woo; Lee, Ki-Young; Song, Yong-Won; Choi, Won Kook; Chang, Joonyeon; Yi, Hyunjung

2016-02-24

Nondestructive assembly of a nanostructured enzyme platform is developed in combination of the specific biomolecular attraction and electrostatic coupling for highly efficient direct electron transfer (DET) of enzymes with unprecedented applicability and versatility. The biologically assembled conductive nanomesh enzyme platform enables DET-based flexible integrated biosensors and DET of eight different enzyme with various catalytic activities. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Properties of Inconel 625 mesh structures grown by electron beam additive manufacturing

Energy Technology Data Exchange (ETDEWEB)

List, F.A., E-mail: listfaiii@ornl.gov [Oak Ridge National Laboratory, 1 Bethel Valley Rd., Oak Ridge, TN (United States); Dehoff, R.R.; Lowe, L.E. [Oak Ridge National Laboratory, 1 Bethel Valley Rd., Oak Ridge, TN (United States); Sames, W.J. [Texas A and M University, College Station, TX (United States)

2014-10-06

Relationships between electron beam parameters (beam current, beam speed, and beam focus) and physical properties (mass, diameter, elastic modulus, and yield strength) have been investigated for Inconel 625 mesh cubes fabricated using an additive manufacturing technology based on electron beam melting. The elastic modulus and yield strength of the mesh cubes have been systematically varied by approximately a factor of ten by changing the electron beam parameters. Simple models have been used to understand these relationships. Structural anisotropies of the mesh associated with the layered build architecture have been observed and may contribute, along with microstructural anisotropies, to the anisotropic mechanical properties of the mesh. Knowledge of this kind is likely applicable to other metal and alloy systems and is essential to rapidly realize the full potential of this burgeoning technology.

Properties of Inconel 625 mesh structures grown by electron beam additive manufacturing

International Nuclear Information System (INIS)

List, F.A.; Dehoff, R.R.; Lowe, L.E.; Sames, W.J.

2014-01-01

Relationships between electron beam parameters (beam current, beam speed, and beam focus) and physical properties (mass, diameter, elastic modulus, and yield strength) have been investigated for Inconel 625 mesh cubes fabricated using an additive manufacturing technology based on electron beam melting. The elastic modulus and yield strength of the mesh cubes have been systematically varied by approximately a factor of ten by changing the electron beam parameters. Simple models have been used to understand these relationships. Structural anisotropies of the mesh associated with the layered build architecture have been observed and may contribute, along with microstructural anisotropies, to the anisotropic mechanical properties of the mesh. Knowledge of this kind is likely applicable to other metal and alloy systems and is essential to rapidly realize the full potential of this burgeoning technology

Electronic structure properties of UO2 as a Mott insulator

Science.gov (United States)

Sheykhi, Samira; Payami, Mahmoud

2018-06-01

In this work using the density functional theory (DFT), we have studied the structural, electronic and magnetic properties of uranium dioxide with antiferromagnetic 1k-, 2k-, and 3k-order structures. Ordinary approximations in DFT, such as the local density approximation (LDA) or generalized gradient approximation (GGA), usually predict incorrect metallic behaviors for this strongly correlated electron system. Using Hubbard term correction for f-electrons, LDA+U method, as well as using the screened Heyd-Scuseria-Ernzerhof (HSE) hybrid functional for the exchange-correlation (XC), we have obtained the correct ground-state behavior as an insulator, with band gaps in good agreement with experiment.

Outline of irradiation service equipment and properties of its electron beam

Energy Technology Data Exchange (ETDEWEB)

Kagehira, K.; Shakudo, T. [Nuclear Fuel Industries, Ltd., Osaka (Japan)

2002-10-01

Current ethylene oxide sterilization becomes a subject of discussion on the safety for workers' health. On the other hand, demands for sterilization of disposable health care products and food packaging materials are increasing. On this situation, it is progressing to switch to radiation sterilization witch is easy to adapt to requirements of ISO validation, in particular to electron beam sterilization using electron accelerator, which is safer and easier to control. Our company started electron beam treatment service such as pasteurization, disinfestation, and improvement of polymers as well as sterilization, with introducing a high energy and high power electron accelerator. In this paper, basics of e-beam sterilization, outline of the irradiation service plant and the electron accelerator, and the properties of its electron beam are described. (author)

Synthesis and electronic properties of chemically functionalized graphene on metal surfaces

International Nuclear Information System (INIS)

Grüneis, Alexander

2013-01-01

A review on the electronic properties, growth and functionalization of graphene on metals is presented. Starting from the derivation of the electronic properties of an isolated graphene layer using the nearest neighbor tight-binding (TB) approximation for π and σ electrons, the TB model is then extended to third-nearest neighbors and interlayer coupling. The latter is relevant to few-layer graphene and graphite. Next, the conditions under which epitaxial graphene can be obtained by chemical vapor deposition are reviewed with a particular emphasis on the Ni(111) surface. Regarding functionalization, I first discuss the intercalation of monolayer Au into the graphene/Ni(111) interface, which renders graphene quasi-free-standing. The Au intercalated quasi-free-standing graphene is then the basis for chemical functionalization. Functionalization of graphene is classified into covalent, ionic and substitutional functionalization. As archetypical examples for these three possibilities I discuss covalent functionalization by hydrogen, ionic functionalization by alkali metals and substitutional functionalization by nitrogen heteroatoms.

Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes

KAUST Repository

Sutton, Christopher; Risko, Chad; Bredas, Jean-Luc

2015-01-01

Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic chemistry, determine not only the molecular packing but also the resulting electronic, optical, and mechanical properties of materials derived from π

Ionic liquids influence on the surface properties of electron beam irradiated wood

Energy Technology Data Exchange (ETDEWEB)

Croitoru, Catalin [“Transilvania” University of Brasov, Product Design and Environment Department, 29 Eroilor Str., 500036, Brasov (Romania); Patachia, Silvia, E-mail: st.patachia@unitbv.ro [“Transilvania” University of Brasov, Product Design and Environment Department, 29 Eroilor Str., 500036, Brasov (Romania); Doroftei, Florica; Parparita, Elena; Vasile, Cornelia [“Petru Poni” Institute of Macromolecular Chemistry, Physical Chemistry of Polymers Department, 41A Gr. Ghica Voda Alley, Iasi (Romania)

2014-09-30

Highlights: • Wood veneers impregnated with three imidazolium-based ionic liquids and irradiated with electron beam were studied by FTIR-ATR, SEM/EDX, AFM, contact angle and image analysis. • ILs preserve the surface properties of the wood (surface energy, roughness, color) upon irradiation, in comparison with the reference wood, but the surface composition is changed by treatment with IL-s, mainly with 1-butyl-3-methylimidazolium tetrafluoroborate. • Under electron beam irradiation covalent bonding of the imidazolium moiety to wood determines a higher resistance to water penetration and spreading on the surface. - Abstract: In this paper, the influence of three imidazolium-based ionic liquids (1-butyl-3-methylimidazolium tetrafluoroborate, 1-butyl-3-methylimidazolium hexafluorophosphate and 1-hexyl-3-methylimidazolium chloride) on the structure and surface properties of sycamore maple (Acer pseudoplatanus) veneers submitted to electron beam irradiation with a dose of 50 kGy has been studied by using Fourier transform infrared spectroscopy, as well as image, scanning electron microscopy/SEM/EDX, atomic force microscopy and contact angle analysis. The experimental results have proven that the studied ionic liquids determine a better preservation of the structural features of wood (cellulose crystallinity index and lignin concentration on the surface) as well as some of surface properties such as surface energy, roughness, color upon irradiation with electron beam, in comparison with the reference wood, but surface composition is changed by treatment with imidazolium-based ionic liquids mainly with 1-butyl-3-methylimidazolium tetrafluoroborate. Also, under electron beam irradiation covalent bonding of the imidazolium moiety to wood determines a higher resistance to water penetration and spreading on the surface.

Structural and optical properties of electron beam evaporated CdSe ...

Indian Academy of Sciences (India)

electronic applications such as photo detection or solar energy conversion, due to its optical and electrical properties, as well as its good chemical and mechanical stability. In order to explore the possibility of using this in optoelectronics, ...

Rheological and mechanical properties of polyamide 6 modified by electron-beam initiated mediation process

International Nuclear Information System (INIS)

Shin, Boo Young; Kim, Jae Hong

2015-01-01

Polyamide (PA6) has been modified by electron-beam initiated mediator process to improve drawbacks of PA6. Glycidyl methacrylate (GMA) was chosen as a reactive mediator for modification process of PA6. The mixture of the PA6 and GMA was prepared by using a twin-screw extruder, and then the mixture was exposed to electron-beam irradiation at various doses at room temperature. The modified PA6 were characterized by observing rheological and mechanical properties and compared virgin PA6. Thermal properties, water absorption, and gel fraction were also investigated. Tight gel was not found even when PA6 was irradiated at 200 kGy. Complex viscosity and storage modulus of PA6 were remarkably increased by electron-beam irradiation with medium of GMA. Maximum increase in complex viscosity was 75 times higher than virgin PA6 at 0.1 rad/s when it was irradiated at 200 kGy with the GMA. Mechanical properties were also improved without scarifying of processability. The reaction mechanisms for the mediation process with the reactive mediator of GMA were estimated to elucidate the cause of significantly enhanced rheological and mechanical properties without loss of thermoplasticity. - Highlights: • PA6 was modified by the electron-beam initiated mediation process. • Maximum increase in complex viscosity of modified PA6 was 75 times higher than virgin PA6 at 0.1 rad/s. • Mechanical properties were improved without scarifying of processability. • The GMA as a mediator played a key role in the electron-beam initiated mediation process

Uranium: properties and biological effects after internal contamination

International Nuclear Information System (INIS)

Souidi, M.; Tissandie, E.; Racine, R.; Ben Soussan, H.; Rouas, C.; Grignard, E.; Dublineau, I.; Gourmelon, P.; Lestaevel, P.; Gueguen, Y.

2009-01-01

Uranium is a radionuclide present in the environment since the origin of the Earth. In addition to natural uranium, recent deposits from industrial or military activities are acknowledged. Uranium's toxicity is due to a combination of its chemical (heavy metal) and radiological properties (emission of ionizing radiations). Acute toxicity induces an important weight loss and signs of renal and cerebral impairment. Alterations of bone growth, modifications of the reproductive system and carcinogenic effects are also often seen. On the contrary, the biological effects of a chronic exposure to low doses are unwell known. However, results from different recent studies suggest that a chronic contamination with low levels of uranium induces subtle but significant levels. Indeed, an internal contamination of rats for several weeks leads to detection of uranium in many cerebral structures, in association with an alteration of short-term memory and an increase of anxiety level. Biological effects of uranium on the metabolisms of xenobiotics, steroid hormones and vitamin D were described in the liver, testis and kidneys. These recent scientific data suggest that uranium could participate to increase of health risks linked to environmental pollution. (authors)

Interplay of electronic and geometry shell effects in properties of neutral and charged Sr clusters

DEFF Research Database (Denmark)

Lyalin, Andrey; Solov'yov, Ilia; Solov'yov, Andrey V.

2007-01-01

that the size evolution of structural and electronic properties of strontium clusters is governed by an interplay of the electronic and geometry shell closures. Influence of the electronic shell effects on structural rearrangements can lead to violation of the icosahedral growth motif of strontium clusters......The optimized structure and electronic properties of neutral, singly, and doubly charged strontium clusters have been investigated using ab initio theoretical methods based on density-functional theory. We have systematically calculated the optimized geometries of neutral, singly, and doubly...... charged strontium clusters consisting of up to 14 atoms, average bonding distances, electronic shell closures, binding energies per atom, the gap between the highest occupied and the lowest unoccupied molecular orbitals, and spectra of the density of electronic states (DOS). It is demonstrated...

Hydration effects on the electronic properties of eumelanin building blocks

International Nuclear Information System (INIS)

Assis Oliveira, Leonardo Bruno; Fonseca, Tertius L.; Costa Cabral, Benedito J.; Coutinho, Kaline; Canuto, Sylvio

2016-01-01

Theoretical results for the electronic properties of eumelanin building blocks in the gas phase and water are presented. The building blocks presently investigated include the monomeric species DHI (5,6-dihydroxyindole) or hydroquinone (HQ), DHICA (5,6-dihydroxyindole-2-carboxylic acid), indolequinone (IQ), quinone methide (MQ), two covalently bonded dimers [HM ≡ HQ + MQ and IM ≡ IQ + MQ], and two tetramers [HMIM ≡ HQ + IM, IMIM ≡ IM + IM]. The electronic properties in water were determined by carrying out sequential Monte Carlo/time dependent density functional theory calculations. The results illustrate the role played by hydrogen bonding and electrostatic interactions in the electronic properties of eumelanin building blocks in a polar environment. In water, the dipole moments of monomeric species are significantly increased ([54–79]%) relative to their gas phase values. Recently, it has been proposed that the observed enhancement of the higher-energy absorption intensity in eumelanin can be explained by excitonic coupling among eumelanin protomolecules [C.-T. Chen et al., Nat. Commun. 5, 3859 (2014)]. Here, we are providing evidence that for DHICA, IQ, and HMIM, the electronic absorption toward the higher-energy end of the spectrum ([180–220] nm) is enhanced by long-range Coulombic interactions with the water environment. It was verified that by superposing the absorption spectra of different eumelanin building blocks corresponding to the monomers, dimers, and tetramers in liquid water, the behaviour of the experimental spectrum, which is characterised by a nearly monotonic decay from the ultraviolet to the infrared, is qualitatively reproduced. This result is in keeping with a “chemical disorder model,” where the broadband absorption of eumelanin pigments is determined by the superposition of the spectra associated with the monomeric and oligomeric building blocks.

Hydration effects on the electronic properties of eumelanin building blocks

Energy Technology Data Exchange (ETDEWEB)

Assis Oliveira, Leonardo Bruno [Instituto de Física da Universidade Federal de Goiás, 74690-900 Goiânia, GO (Brazil); Departamento de Física - CEPAE, Universidade Federal de Goiás, 74690-900 Goiânia, GO (Brazil); Escola de Ciências Exatas e da Computação, Pontifícia Universidade Católica de Goiás, 74605-010 Goiânia, GO (Brazil); Fonseca, Tertius L. [Instituto de Física da Universidade Federal de Goiás, 74690-900 Goiânia, GO (Brazil); Costa Cabral, Benedito J., E-mail: ben@cii.fc.ul.pt [Grupo de Física Matemática da Universidade de Lisboa and Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa (Portugal); Coutinho, Kaline; Canuto, Sylvio [Instituto de Física da Universidade de São Paulo, CP 66318, 05314-970 São Paulo, SP (Brazil)

2016-08-28

Theoretical results for the electronic properties of eumelanin building blocks in the gas phase and water are presented. The building blocks presently investigated include the monomeric species DHI (5,6-dihydroxyindole) or hydroquinone (HQ), DHICA (5,6-dihydroxyindole-2-carboxylic acid), indolequinone (IQ), quinone methide (MQ), two covalently bonded dimers [HM ≡ HQ + MQ and IM ≡ IQ + MQ], and two tetramers [HMIM ≡ HQ + IM, IMIM ≡ IM + IM]. The electronic properties in water were determined by carrying out sequential Monte Carlo/time dependent density functional theory calculations. The results illustrate the role played by hydrogen bonding and electrostatic interactions in the electronic properties of eumelanin building blocks in a polar environment. In water, the dipole moments of monomeric species are significantly increased ([54–79]%) relative to their gas phase values. Recently, it has been proposed that the observed enhancement of the higher-energy absorption intensity in eumelanin can be explained by excitonic coupling among eumelanin protomolecules [C.-T. Chen et al., Nat. Commun. 5, 3859 (2014)]. Here, we are providing evidence that for DHICA, IQ, and HMIM, the electronic absorption toward the higher-energy end of the spectrum ([180–220] nm) is enhanced by long-range Coulombic interactions with the water environment. It was verified that by superposing the absorption spectra of different eumelanin building blocks corresponding to the monomers, dimers, and tetramers in liquid water, the behaviour of the experimental spectrum, which is characterised by a nearly monotonic decay from the ultraviolet to the infrared, is qualitatively reproduced. This result is in keeping with a “chemical disorder model,” where the broadband absorption of eumelanin pigments is determined by the superposition of the spectra associated with the monomeric and oligomeric building blocks.

Sea Cucumber Glycosides: Chemical Structures, Producing Species and Important Biological Properties.

Science.gov (United States)

Mondol, Muhammad Abdul Mojid; Shin, Hee Jae; Rahman, M Aminur; Islam, Mohamad Tofazzal

2017-10-17

Sea cucumbers belonging to echinoderm are traditionally used as tonic food in China and other Asian countries. They produce abundant biologically active triterpene glycosides. More than 300 triterpene glycosides have been isolated and characterized from various species of sea cucumbers, which are classified as holostane and nonholostane depending on the presence or absence of a specific structural unit γ(18,20)-lactone in the aglycone. Triterpene glycosides contain a carbohydrate chain up to six monosaccharide units mainly consisting of d-xylose, 3-O-methy-d-xylose, d-glucose, 3-O-methyl-d-glucose, and d-quinovose. Cytotoxicity is the common biological property of triterpene glycosides isolated from sea cucumbers. Besides cytotoxicity, triterpene glycosides also exhibit antifungal, antiviral and hemolytic activities. This review updates and summarizes our understanding on diverse chemical structures of triterpene glycosides from various species of sea cucumbers and their important biological activities. Mechanisms of action and structural-activity relationships (SARs) of sea cucumber glycosides are also discussed briefly.

Electronic properties of iron impurity in hcp metals from Moessbauer studies

International Nuclear Information System (INIS)

Janot, C.; Delcroix, P.

1975-01-01

Moessbauer spectroscopy was used in quantitative investigating the electronic properties of iron impurities in hexagonal close-packed metals. Beryllium of the highest commercially obtainable purity containing about 300 ppm residual impurities was used as a host element. Experimental evidence is given for the existence of localized electronic states which have non-spherical distribution and obviously contribute especially to the electric field gradient. Iron impurity seems to retain the same electronic behaviour as long as the host hcp metal is a normal one (Mg, Cd, Zn), but the localized electronic states seem to disappear when the host is a transition hcp metal (Co, Ti, Sc, Zr, etc.). (Z.S.)

Study of optical and electronic properties of nickel from reflection electron energy loss spectra

Science.gov (United States)

Xu, H.; Yang, L. H.; Da, B.; Tóth, J.; Tőkési, K.; Ding, Z. J.

2017-09-01

We use the classical Monte Carlo transport model of electrons moving near the surface and inside solids to reproduce the measured reflection electron energy-loss spectroscopy (REELS) spectra. With the combination of the classical transport model and the Markov chain Monte Carlo (MCMC) sampling of oscillator parameters the so-called reverse Monte Carlo (RMC) method was developed, and used to obtain optical constants of Ni in this work. A systematic study of the electronic and optical properties of Ni has been performed in an energy loss range of 0-200 eV from the measured REELS spectra at primary energies of 1000 eV, 2000 eV and 3000 eV. The reliability of our method was tested by comparing our results with the previous data. Moreover, the accuracy of our optical data has been confirmed by applying oscillator strength-sum rule and perfect-screening-sum rule.

Spinel ferrite nanocrystals embedded inside ZnO: magnetic, electronic andmagneto-transport properties

Energy Technology Data Exchange (ETDEWEB)

Zhou, Shengqiang; Potzger, K.; Xu, Qingyu; Kuepper, K.; Talut, G.; Marko, D.; Mucklich, A.; Helm, M.; Fassbender, J.; Arenholz, E.; Schmidt, H.

2009-08-21

In this paper we show that spinel ferrite nanocrystals (NiFe{sub 2}O{sub 4}, and CoFe{sub 2}O{sub 4}) can be texturally embedded inside a ZnO matrix by ion implantation and post-annealing. The two kinds of ferrites show different magnetic properties, e.g. coercivity and magnetization. Anomalous Hall effect and positive magnetoresistance have been observed. Our study suggests a ferrimagnet/semiconductor hybrid system for potential applications in magneto-electronics. This hybrid system can be tuned by selecting different transition metal ions (from Mn to Zn) to obtain various magnetic and electronic properties.

Ab Initio Calculations of the Electronic Structures and Biological Functions of Protein Molecules

Science.gov (United States)

Zheng, Haoping

2003-04-01

The self-consistent cluster-embedding (SCCE) calculation method reduces the computational effort from M3 to about M1 (M is the number of atoms in the system) with unchanged calculation precision. So the ab initio, all-electron calculation of the electronic structure and biological function of protein molecule becomes a reality, which will promote new proteomics considerably. The calculated results of two real protein molecules, the trypsin inhibitor from the seeds of squash Cucurbita maxima (CMTI-I, 436 atoms) and the Ascaris trypsin inhibitor (912 atoms, two three-dimensional structures), are presented. The reactive sites of the inhibitors are determined and explained. The precision of structure determination of inhibitors are tested theoretically.

Syringe-injectable electronics.

Science.gov (United States)

Liu, Jia; Fu, Tian-Ming; Cheng, Zengguang; Hong, Guosong; Zhou, Tao; Jin, Lihua; Duvvuri, Madhavi; Jiang, Zhe; Kruskal, Peter; Xie, Chong; Suo, Zhigang; Fang, Ying; Lieber, Charles M

2015-07-01

Seamless and minimally invasive three-dimensional interpenetration of electronics within artificial or natural structures could allow for continuous monitoring and manipulation of their properties. Flexible electronics provide a means for conforming electronics to non-planar surfaces, yet targeted delivery of flexible electronics to internal regions remains difficult. Here, we overcome this challenge by demonstrating the syringe injection (and subsequent unfolding) of sub-micrometre-thick, centimetre-scale macroporous mesh electronics through needles with a diameter as small as 100 μm. Our results show that electronic components can be injected into man-made and biological cavities, as well as dense gels and tissue, with >90% device yield. We demonstrate several applications of syringe-injectable electronics as a general approach for interpenetrating flexible electronics with three-dimensional structures, including (1) monitoring internal mechanical strains in polymer cavities, (2) tight integration and low chronic immunoreactivity with several distinct regions of the brain, and (3) in vivo multiplexed neural recording. Moreover, syringe injection enables the delivery of flexible electronics through a rigid shell, the delivery of large-volume flexible electronics that can fill internal cavities, and co-injection of electronics with other materials into host structures, opening up unique applications for flexible electronics.

Novel spin-electronic properties of BC7 sheets induced by strain

International Nuclear Information System (INIS)

Xu, Lei; Dai, ZhenHong; Sui, PengFei; Sun, YuMing; Wang, WeiTian

2014-01-01

Based on first-principles calculations, the authors have investigated the electronic and magnetic properties of BC 7 sheets with different planar strains. It is found that metal–semiconductor transition appears at the biaxial strain of 15.5%, and the sheets are characteristic of spin-polarized semiconductor with a zero band-gap. The band-gap rapidly increases with strain, and reaches a maximum value of 0.60 eV at the strain of 20%. Subsequently, the band-gap decreases until the strain reaches up to 22% and shows a semiconductor-half metal transformation. It will further present metal properties until the strain is up to the maximum value of 35%. The magnetic moments also have some changes induced by biaxial strain. The numerical analysis shows that the two-dimensional distortions have great influences on the magnetic moments. The novel spin-electronic properties make BC 7 sheets have potential applications in future spintronic nanodevices

Properties of magnetized Coulomb crystals of ions with polarizable electron background

Science.gov (United States)

Kozhberov, A. A.

2018-06-01

We have studied phonon and thermodynamic properties of a body-centered cubic (bcc) Coulomb crystal of ions with weakly polarized electron background in a uniform magnetic field B. At B = 0, the difference between phonon moments calculated using the Thomas-Fermi (TF) and random phase approximations is always less than 1% and for description of phonon properties of a crystal, TF formalism was used. This formalism was successfully applied to investigate thermodynamic properties of magnetized Coulomb crystals. It was shown that the influence of the polarization of the electron background is significant only at κ TF a > 0.1 and T ≪ T p ( 1 + h2 ) - 1 / 2 , where κTF is the Thomas-Fermi wavenumber, a is the ion sphere radius, T p ≡ ℏ ω p is the ion plasma temperature, h ≡ ω B / ω p , ωB is the ion cyclotron frequency, and ωp is the ion plasma frequency.

First principles electronic and thermal properties of some AlRE intermetallics

Science.gov (United States)

Srivastava, Vipul; Sanyal, Sankar P.; Rajagopalan, M.

2008-10-01

A study on structural and electronic properties of non-magnetic cubic B 2-type AlRE (RE=Sc, Y, La, Ce, Pr and Lu) intermetallics has been done theoretically. The self-consistent tight binding linear muffin tin orbital method is used to describe the electronic properties of these intermetallics at ambient and at high pressure. These compounds show metallic behavior under ambient conditions. The variation of density of states under compression indicates some possibility of structural phase transformation in AlLa, AlCe and AlPr. Thermal properties like Debye temperature and Grüneisen constant are calculated at T=0 K and at ambient pressure within the Debye-Grüneisen model and compared with the others’ theoretical results. Our results are in good agreement. We have also performed a pressure-induced variation of Debye temperature and have found a decrease in Debye temperature around 40 kbar in AlRE (RE=La, Ce, Pr) intermetallics.

First principles electronic and thermal properties of some AlRE intermetallics

Energy Technology Data Exchange (ETDEWEB)

Srivastava, Vipul [Department of Physics, Barkatullah University, Hoshangabad Road, Bhopal, Madhya Pradesh 462 026 (India)], E-mail: vips73@yahoo.com; Sanyal, Sankar P. [Department of Physics, Barkatullah University, Hoshangabad Road, Bhopal, Madhya Pradesh 462 026 (India); Rajagopalan, M. [Department of Physics, Anna University, Chennai-600 025 (India)

2008-10-01

A study on structural and electronic properties of non-magnetic cubic B{sub 2}-type AlRE (RE=Sc, Y, La, Ce, Pr and Lu) intermetallics has been done theoretically. The self-consistent tight binding linear muffin tin orbital method is used to describe the electronic properties of these intermetallics at ambient and at high pressure. These compounds show metallic behavior under ambient conditions. The variation of density of states under compression indicates some possibility of structural phase transformation in AlLa, AlCe and AlPr. Thermal properties like Debye temperature and Grueneisen constant are calculated at T=0 K and at ambient pressure within the Debye-Grueneisen model and compared with the others' theoretical results. Our results are in good agreement. We have also performed a pressure-induced variation of Debye temperature and have found a decrease in Debye temperature around 40 kbar in AlRE (RE=La, Ce, Pr) intermetallics.

First principles electronic and thermal properties of some AlRE intermetallics

International Nuclear Information System (INIS)

Srivastava, Vipul; Sanyal, Sankar P.; Rajagopalan, M.

2008-01-01

A study on structural and electronic properties of non-magnetic cubic B 2 -type AlRE (RE=Sc, Y, La, Ce, Pr and Lu) intermetallics has been done theoretically. The self-consistent tight binding linear muffin tin orbital method is used to describe the electronic properties of these intermetallics at ambient and at high pressure. These compounds show metallic behavior under ambient conditions. The variation of density of states under compression indicates some possibility of structural phase transformation in AlLa, AlCe and AlPr. Thermal properties like Debye temperature and Grueneisen constant are calculated at T=0 K and at ambient pressure within the Debye-Grueneisen model and compared with the others' theoretical results. Our results are in good agreement. We have also performed a pressure-induced variation of Debye temperature and have found a decrease in Debye temperature around 40 kbar in AlRE (RE=La, Ce, Pr) intermetallics

A biosensor for hydrogen peroxide detection based on electronic properties of carbon nanotubes

Science.gov (United States)

Majidi, Roya

2013-01-01

Density functional theory has been used to study the effect of hydrogen peroxide on the electronic properties of single walled carbon nanotubes. The metallic and semiconducting carbon nanotubes have been considered in the presence of different number of hydrogen peroxide. The results indicate that hydrogen peroxide has no significant effect on the metallic nanotube and these nanotubes remain to be metallic. In contrast, the electronic properties of the semiconducting nanotubes are so sensitive to hydrogen peroxide. The energy band gap of these nanotubes is decreased by increasing the number of hydrogen peroxide. The electronic sensivity of the carbon nanotubes to hydrogen peroxide opens new insights into developing biosensors based on the single walled carbon nanotubes.

Effect of doping on electronic properties of double-walled carbon and boron nitride hetero-nanotubes

International Nuclear Information System (INIS)

Majidi, R.; Ghafoori Tabrizi, K.; Jalili, S.

2009-01-01

The effect of boron nitride (BN) doping on electronic properties of armchair double-walled carbon and hetero-nanotubes is studied using ab initio molecular dynamics method. The armchair double-walled hetero-nanotubes are predicted to be semiconductor and their electronic structures depend strongly on the electronic properties of the single-walled carbon nanotube. It is found that electronic structures of BN-doped double-walled hetero-nanotubes are intermediate between those of double-walled boron nitride nanotubes and double-walled carbon and boron nitride hetero-nanotubes. Increasing the amount of doping leads to a stronger intertube interaction and also increases the energy gap.

Effect of doping on electronic properties of double-walled carbon and boron nitride hetero-nanotubes

Energy Technology Data Exchange (ETDEWEB)

Majidi, R. [Department of Physics, Shahid Beheshti University, Evin, Tehran 19839-63113 (Iran, Islamic Republic of); Ghafoori Tabrizi, K., E-mail: K-TABRIZI@sbu.ac.i [Department of Physics, Shahid Beheshti University, Evin, Tehran 19839-63113 (Iran, Islamic Republic of); Jalili, S. [Department of Chemistry, K.N. Toosi University of Technology, Tehran 16315-1618 (Iran, Islamic Republic of)

2009-11-01

The effect of boron nitride (BN) doping on electronic properties of armchair double-walled carbon and hetero-nanotubes is studied using ab initio molecular dynamics method. The armchair double-walled hetero-nanotubes are predicted to be semiconductor and their electronic structures depend strongly on the electronic properties of the single-walled carbon nanotube. It is found that electronic structures of BN-doped double-walled hetero-nanotubes are intermediate between those of double-walled boron nitride nanotubes and double-walled carbon and boron nitride hetero-nanotubes. Increasing the amount of doping leads to a stronger intertube interaction and also increases the energy gap.

Phytochemistry and Biological Properties of Burnet Weed (Sanguisorba spp.: A Review

Directory of Open Access Journals (Sweden)

Anestis KARKANIS

2014-12-01

Full Text Available Great burnet (Sanguisorba officinalis L. and small burnet (Sansguisorba minor Scop. are edible, perennial weeds widely distributed in the world. These are the most widespread Sanguisorba species. The bioactive components of Sanguisorba plants include phenolics (phenolic acids, flavonoids and neolignans and terpenoids. Large potential exists to use burnets as medicinal plants. Sanguisorba species are known to show anticancer properties, antioxidative, antimicrobial and antiviral activities. Also, Sanguisorba extracts show anti-Alzheimer and anti-inflammatory properties. Small burnet extracts could also be a useful alternative to synthetic fungicides for crop production. This review focuses on biological activities of Sanguisorba extracts and emphasizing their potential applications in pharmaceutical areas.

Electronic, phononic, and thermoelectric properties of graphyne sheets

International Nuclear Information System (INIS)

Sevinçli, Hâldun; Sevik, Cem

2014-01-01

Electron, phonon, and thermoelectric transport properties of α-, β-, γ-, and 6,6,12-graphyne sheets are compared and contrasted with those of graphene. α-, β-, and 6,6,12-graphynes, with direction dependent Dirac dispersions, have higher electronic transmittance than graphene. γ-graphyne also attains better electrical conduction than graphene except at its band gap. Vibrationally, graphene conducts heat much more efficiently than graphynes, a behavior beyond an atomic density differences explanation. Seebeck coefficients of the considered Dirac materials are similar but thermoelectric power factors decrease with increasing effective speeds of light. γ-graphyne yields the highest thermoelectric efficiency with a thermoelectric figure of merit as high as ZT = 0.45, almost an order of magnitude higher than that of graphene

Biological Reclaiming of Recycled Rubber and Its Effect on Mechanical Properties of New Rubber Vulcanizates

Directory of Open Access Journals (Sweden)

Maryam Mansourirad

2014-12-01

Full Text Available Nowadays, due to environmental concerns, there has been great attention to recycling and reclaiming of tires. Different methods have been used for reclaiming or desulfurization of rubber. One of these methods, in which desulfurization of rubber happens with no damage to the polymer structure, is desulfurization by biological microorganisms. In this research the application and performance of thermophilic and sulfur oxidizing bacteria, Acidianus brierleyi for this purpose was investigated. Ground tire rubber was detoxified with organic solvents, and the optimum conditions for growing microorganisms in the existence of rubber powder in the shaker flasks were determined. In order to accelerate the process, the suitable conditions for growth of bacteria and desulfurization in the bioreactor were adopted. Fourier transfer infrared spectroscopy and scanning electron microscopy were employed to characterize desulfurization of bio-treated powder from bioreactor. The results indicated that morphological changes on powder surface and reduction of sulfur bonds have occurred. Samples from bioreactors, with and without bacteria and also untreated rubber powder were compounded with virgin styrene butadiene rubber. Tensile and dynamic properties were investigated using uni-direction tensile test and dynamic-mechanical-thermal analysis, respectively. Although some differences in dynamic-mechanical-thermal properties of samples pointed to stronger interaction between rubber matrix and treated rubber powder, no significant improvements in the mechanical properties of vulcanizates containing A.brierleyi-treated powder were observed. Low concentration of sulfur in rubber vulcanizates, chemical bonds of sulfur, and low efficiency of A. brierleyi in breaking sulfur bonds and reclaiming rubber were considered as the reasons for low efficiency of this treatment process.

Humidity effects on the electronic transport properties in carbon based nanoscale device

International Nuclear Information System (INIS)

He, Jun; Chen, Ke-Qiu

2012-01-01

By applying nonequilibrium Green's functions in combination with the density functional theory, we investigate the effect of humidity on the electronic transport properties in carbon based nanoscale device. The results show that different humidity may form varied localized potential barrier, which is a very important factor to affect the stability of electronic transport in the nanoscale system. A mechanism for the humidity effect is suggested. -- Highlights: ► Electronic transport in carbon based nanoscale device. ► Humidity affects the stability of electronic transport. ► Different humidity may form varied localized potential barrier.

Integrating phenotypic data from electronic patient records with molecular level systems biology

DEFF Research Database (Denmark)

Brunak, Søren

2011-01-01

Electronic patient records remain a rather unexplored, but potentially rich data source for discovering correlations between diseases. We describe a general approach for gathering phenotypic descriptions of patients from medical records in a systematic and non-cohort dependent manner. By extracti...... Classification of Disease ontology and is therefore in principle language independent. As a use case we show how records from a Danish psychiatric hospital lead to the identification of disease correlations, which subsequently are mapped to systems biology frameworks....

Fabrication and in vitro biological properties of piezoelectric bioceramics for bone regeneration

Science.gov (United States)

Tang, Yufei; Wu, Cong; Wu, Zixiang; Hu, Long; Zhang, Wei; Zhao, Kang

2017-02-01

The piezoelectric effect of biological piezoelectric materials promotes bone growth. However, the material should be subjected to stress before it can produce an electric charge that promotes bone repair and reconstruction conducive to fracture healing. A novel method for in vitro experimentation of biological piezoelectric materials with physiological load is presented. A dynamic loading device that can simulate the force of human motion and provide periodic load to piezoelectric materials when co-cultured with cells was designed to obtain a realistic expression of piezoelectric effect on bone repair. Hydroxyapatite (HA)/barium titanate (BaTiO3) composite materials were fabricated by slip casting, and their piezoelectric properties were obtained by polarization. The d33 of HA/BaTiO3 piezoelectric ceramics after polarization was 1.3 pC/N to 6.8 pC/N with BaTiO3 content ranging from 80% to 100%. The in vitro biological properties of piezoelectric bioceramics with and without cycle loading were investigated. When HA/BaTiO3 piezoelectric bioceramics were affected by cycle loading, the piezoelectric effect of BaTiO3 promoted the growth of osteoblasts and interaction with HA, which was better than the effect of HA alone. The best biocompatibility and bone-inducing activity were demonstrated by the 10%HA/90%BaTiO3 piezoelectric ceramics.

A computational study on the electronic and nonlinear optical properties of graphyne subunit

Energy Technology Data Exchange (ETDEWEB)

Bahat, Mehmet, E-mail: bahat@gazi.edu.tr; Güney, Merve Nurhan, E-mail: merveng87@gmail.com; Özbay, Akif, E-mail: aozbay@gazi.edu.tr [Department of Physics, Gazi University, Ankara, 06500 (Turkey)

2016-03-25

After discovery of graphene, it has been considered as basic material for the future nanoelectronic devices. Graphyne is a two- dimensional carbon allotropes as graphene which expected that its electronic properties is potentialy superior to graphene. The compound C{sub 24}H{sub 12} (tribenzocyclyne; TBC) is a substructure of graphyne. The electronic, and nonlinear optical properties of the C{sub 24}H{sub 12} and its some fluoro derivatives were calculated. The calculated properties are electric dipole moment, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies, polarizability and first hyperpolarizability. All calculations were performed at the B3LYP/6-31+G(d,p) level.

Determination of azide in biological fluids by use of electron paramagnetic resonance

International Nuclear Information System (INIS)

Minakata, Kayoko; Suzuki, Osamu

2005-01-01

A simple and sensitive method has been developed for the determination of azide ion (N 3 - ) in biological fluids and beverages. The procedure was based on the formation of a ternary complex Cu(N 3 ) 2 (4-methylpyridine) x in benzene, followed by its detection by electron paramagnetic resonance. The complex in benzene showed a characteristic four-peak hyperfine structure with a g-value of 2.115 at room temperature. Cu 2+ reacted with N 3 - most strongly among common metals found in biological fluids. Several anions and metal ions in biological fluids did not interfere with the determination of N 3 - in the presence of large amounts of Cu 2+ and oxidants. In the present method, N 3 - at the concentration from 5 μM to 2 mM in 100 μl solution could be determined with the detection limit of 20 ng. The recoveries were more than 95% for N 3 - added to 100 μl of blood, urine, milk and beverages at 200 μM. Our method is recommendable because it takes less than 10 min to determine N 3 - and the produced complex is quite stable

Strain, stabilities and electronic properties of hexagonal BN bilayers

Science.gov (United States)

Fujimoto, Yoshitaka; Saito, Susumu

Hexagonal boron nitride (h-BN) atomic layers have been regarded as fascinating materials both scientifically and technologically due to the sizable band gap. This sizable band-gap nature of the h-BN atomic layers would provide not only new physical properties but also novel nano- and/or opto-electronics applications. Here, we study the first-principles density-functional study that clarifies the biaxial strain effects on the energetics and the electronic properties of h-BN bilayers. We show that the band gaps of the h-BN bilayers are tunable by applying strains. Furthermore, we show that the biaxial strains can produce a transition from indirect to direct band gaps of the h-BN bilayer. We also discuss that both AA and AB stacking patterns of h-BN bilayer become feasible structures because h-BN bilayers possess two different directions in the stacking patterns. Supported by MEXT Elements Strategy Initiative to Form Core Research Center through Tokodai Institute for Element Strategy, JSPS KAKENHI Grant Numbers JP26390062 and JP25107005.

Mechanical, Corrosion and Biological Properties of Room-Temperature Sputtered Aluminum Nitride Films with Dissimilar Nanostructure

Directory of Open Access Journals (Sweden)

Cristina Besleaga

2017-11-01

Full Text Available Aluminum Nitride (AlN has been long time being regarded as highly interesting material for developing sensing applications (including biosensors and implantable sensors. AlN, due to its appealing electronic properties, is envisaged lately to serve as a multi-functional biosensing platform. Although generally exploited for its intrinsic piezoelectricity, its surface morphology and mechanical performance (elastic modulus, hardness, wear, scratch and tensile resistance to delamination, adherence to the substrate, corrosion resistance and cytocompatibility are also essential features for high performance sustainable biosensor devices. However, information about AlN suitability for such applications is rather scarce or at best scattered and incomplete. Here, we aim to deliver a comprehensive evaluation of the morpho-structural, compositional, mechanical, electrochemical and biological properties of reactive radio-frequency magnetron sputtered AlN nanostructured thin films with various degrees of c-axis texturing, deposited at a low temperature (~50 °C on Si (100 substrates. The inter-conditionality elicited between the base pressure level attained in the reactor chamber and crystalline quality of AlN films is highlighted. The potential suitability of nanostructured AlN (in form of thin films for the realization of various type of sensors (with emphasis on bio-sensors is thoroughly probed, thus unveiling its advantages and limitations, as well as suggesting paths to safely exploit the remarkable prospects of this type of materials.

Mechanical, Corrosion and Biological Properties of Room-Temperature Sputtered Aluminum Nitride Films with Dissimilar Nanostructure.

Science.gov (United States)

Besleaga, Cristina; Dumitru, Viorel; Trinca, Liliana Marinela; Popa, Adrian-Claudiu; Negrila, Constantin-Catalin; Kołodziejczyk, Łukasz; Luculescu, Catalin-Romeo; Ionescu, Gabriela-Cristina; Ripeanu, Razvan-George; Vladescu, Alina; Stan, George E

2017-11-17

Aluminum Nitride (AlN) has been long time being regarded as highly interesting material for developing sensing applications (including biosensors and implantable sensors). AlN, due to its appealing electronic properties, is envisaged lately to serve as a multi-functional biosensing platform. Although generally exploited for its intrinsic piezoelectricity, its surface morphology and mechanical performance (elastic modulus, hardness, wear, scratch and tensile resistance to delamination, adherence to the substrate), corrosion resistance and cytocompatibility are also essential features for high performance sustainable biosensor devices. However, information about AlN suitability for such applications is rather scarce or at best scattered and incomplete. Here, we aim to deliver a comprehensive evaluation of the morpho-structural, compositional, mechanical, electrochemical and biological properties of reactive radio-frequency magnetron sputtered AlN nanostructured thin films with various degrees of c -axis texturing, deposited at a low temperature (~50 °C) on Si (100) substrates. The inter-conditionality elicited between the base pressure level attained in the reactor chamber and crystalline quality of AlN films is highlighted. The potential suitability of nanostructured AlN (in form of thin films) for the realization of various type of sensors (with emphasis on bio-sensors) is thoroughly probed, thus unveiling its advantages and limitations, as well as suggesting paths to safely exploit the remarkable prospects of this type of materials.

Electronic and Optical Properties of Two-Dimensional GaN from First-Principles.

Science.gov (United States)

Sanders, Nocona; Bayerl, Dylan; Shi, Guangsha; Mengle, Kelsey A; Kioupakis, Emmanouil

2017-12-13

Gallium nitride (GaN) is an important commercial semiconductor for solid-state lighting applications. Atomically thin GaN, a recently synthesized two-dimensional material, is of particular interest because the extreme quantum confinement enables additional control of its light-emitting properties. We performed first-principles calculations based on density functional and many-body perturbation theory to investigate the electronic, optical, and excitonic properties of monolayer and bilayer two-dimensional (2D) GaN as a function of strain. Our results demonstrate that light emission from monolayer 2D GaN is blueshifted into the deep ultraviolet range, which is promising for sterilization and water-purification applications. Light emission from bilayer 2D GaN occurs at a similar wavelength to its bulk counterpart due to the cancellation of the effect of quantum confinement on the optical gap by the quantum-confined Stark shift. Polarized light emission at room temperature is possible via uniaxial in-plane strain, which is desirable for energy-efficient display applications. We compare the electronic and optical properties of freestanding two-dimensional GaN to atomically thin GaN wells embedded within AlN barriers in order to understand how the functional properties are influenced by the presence of barriers. Our results provide microscopic understanding of the electronic and optical characteristics of GaN at the few-layer regime.

How preconditioning affects the measurement of poro-viscoelastic mechanical properties in biological tissues

NARCIS (Netherlands)

Hosseini, S.M.; Wilson, W.; Ito, K.; Donkelaar, van C.C.

2014-01-01

It is known that initial loading curves of soft biological tissues are substantially different from subsequent loadings. The later loading curves are generally used for assessing the mechanical properties of a tissue, and the first loading cycles, referred to as preconditioning, are omitted.

Origin of electronic properties of PbGa2Se4 crystal: Experimental and theoretical investigations

International Nuclear Information System (INIS)

Babuka, T.; Kityk, I.V.; Parasyuk, O.V.; Myronchuk, G.; Khyzhun, O.Y.; Fedorchuk, A.O.; Makowska-Janusik, M.

2015-01-01

Graphical abstract: In the presented work the structural and electronic properties of the PbGa 2 Se 4 single crystal were investigated experimentally as well as theoretically. The XPS spectra, Urbach’s rule and steepness parameters of PbGa 2 Se 4 single crystal have been investigated for the first time. The quantum chemical calculations were also never performed before for the studied structure. The theoretically obtained data help to explain the properties of material. - Highlights: • Urbach’s rule and steepness parameters for PbGa 2 Se 4 crystals explored for the first time. • Non-reactivity of the PbGa 2 Se 4 surface was established by XPS. • DFT approach shows its efficiency to describe electronic properties of PbGa 2 Se 4 . • Electronic parameters are affected by existence of electron–phonon interaction. - Abstract: The PbGa 2 Se 4 crystal is a promising material for optoelectronic applications. It is caused by coexistence of the large polarized Pb cations and a huge contribution of anharmonic phonon subsystem caused by chalcogenide anions. In the present work the electronic and optical properties of the mentioned material were studied theoretically as well as experimentally by optical and X-ray photoelectron spectroscopy methods. The DFT approach has been used for the quantum chemical electronic properties calculations. Urbach rule and steepness parameters of the PbGa 2 Se 4 crystal have been evaluated for the first time. These parameters and Urbach energies increase with increasing temperature of the samples that is typical for the semiconducting materials. The XPS measurements of the investigated crystal reveal that all the spectral features are originated from core-level states of the constituent elements. Simultaneously these results also confirm non-reactivity of the PbGa 2 Se 4 surface. However, the titled single crystal possesses a number of intrinsic structural defects and vacancies thereby affecting its electronic properties. The

Ab-initio investigations of the electronic properties of bulk wurtzite Beryllia and its derived nanofilms

International Nuclear Information System (INIS)

Goumri-Said, Souraya; Kanoun, Mohammed Benali

2010-01-01

In this Letter we investigate the electronic properties of the bulk and the nanofilm BeO in wurtzite structure. We performed a first-principles pseudo-potential method within the generalized gradient approximation. We will give more importance to the changes in band structure and density of states between the bulk structure and its derived nanofilms. The bonding characterization will be investigated via the analysis Mulliken population and charge density contours. It is found that the nanofilm retains the same properties as its bulk structure with slight changes in electronic properties and band structure which may offer some unusual transport properties.

Properties of Commercial PVC Films with Respect to Electron Dosimetry

DEFF Research Database (Denmark)

Miller, Arne; Liqing, Xie

The properties of three commercially available polyvinyl chloride (PVC) film supplies and one made without additives were tested with respect to their application as routine dose monitors at electron accelerators. Dose fractionation was found to increase the response and the post-irradiation heat...

Morphology and electronic properties of the pentacene on cobalt interface

NARCIS (Netherlands)

Tiba, M. V.; Koopmans, B.; Jonkman, Harry; de Jonge, W.J.M.

2006-01-01

In this paper, we report the structural and electronic properties of pentacene thin films grown on a polycrystalline Co film using atomic force microscopy and ultraviolet photoemission spectroscopy (UPS), respectively. Investigation of this type of interface is of importance for the engineering of

A computational study of the electronic properties of one-dimensional armchair phosphorene nanotubes

Energy Technology Data Exchange (ETDEWEB)

Yu, Sheng; Zhu, Hao; Eshun, Kwesi; Arab, Abbas; Badwan, Ahmad; Li, Qiliang [Department of Electrical and Computer Engineering, George Mason University, Fairfax, Virginia 22033 (United States)

2015-10-28

We have performed a comprehensive first-principle computational study of the electronic properties of one-dimensional phosphorene nanotubes (PNTs), and the strain effect on the mechanical and electrical properties of PNTs, including the elastic modulus, energy bandstructure, and carrier effective mass. The study has demonstrated that the armchair PNTs have semiconducting properties along the axial direction and the carrier mobility can be significantly improved by compressive strain. The hole mobility increases from 40.7 cm{sup 2}/V s to 197.0 cm{sup 2}/V s as the compressive strain increases to −5% at room temperature. The investigations of size effect on armchair PNTs indicated that the conductance increases significantly as the increasing diameter. Overall, this study indicated that the PNTs have very attractive electronic properties for future application in nanomaterials and devices.

Theoretical study of electronic and dynamic properties of simple metal clusters in jellium model

International Nuclear Information System (INIS)

El-Amine Madjet, M.

1994-01-01

We have studied the electronic properties of alkali-metal clusters in various theoretical approximations and in the framework of the spherical jellium model. We have investigated the ground state properties of alkali clusters both in the LDA (local density approximation) and in HF (Hartree-Fock) theory. We have compared the LDA predictions of the ground state properties to predictions obtained within the HF theory. Such a comparison permitted us to check the validity of the local density functional theory in describing the ground state of a finite fermion system. For the study of collective dipolar excitations in clusters, we have considered an electromagnetic excitation. We have investigated the collective modes in the following approximations: random phase approximation (RPA), time-dependent local-density approximation (TDLDA) and the sum-rules approach. An assessment of the approximation for the continuum state within the RPA is made by comparing with TDLDA calculations for the static and dynamic electronic properties. The comparative study that we have done on the exchange-correlation effects on the electronic and optical properties have shown that the discrepancies with measured data are due mostly to the jellium approximation for the ionic background. (author). 69 refs., 30 figs., 18 tabs

Structural, electronic and elastic properties of heavy fermion YbRh2 Laves phase compound

Science.gov (United States)

Pawar, Harsha; Shugani, Mani; Aynyas, Mahendra; Sanyal, Sankar P.

2018-05-01

The structural, electronic and elastic properties of YbRh2 Laves phase intermetallic compound which crystallize in cubic (MgCu2-type) structure have been investigated using ab-initio full potential linearized augmented plane wave (FP- LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B') are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for this compound which obeys the stability criteria for cubic system.

Electronic and Optical Properties of Aluminum Oxide Before and After Surface Reduction by Ar+ Bombardment

Directory of Open Access Journals (Sweden)

D. Tahir

2014-08-01

Full Text Available The electronic and optical properties of a-Al2O3 after induced by 3-keV Ar+ sputtering have been studied quantitatively by use of reflection electron energy loss spectroscopy (REELS spectra. The band gap values of a-Al2O3 was determined from the onset values of the energy loss spectrum to the background level of REELS spectra as a function of time Ar+ bombardment. The bandgap changes from 8.4 eV before sputtering to 6.2 eV after 4 minutes of sputtering.The optical properties of α-Al2O3 thin films have been determined by comparing the experimental cross section obtained from reflection electron energy loss spectroscopy with the theoretical inelastic scattering cross section, deduced from the simulated energy loss function (ELF by using QUEELS-ε(k-REELS software. The peak assignments are based on ELF and compared with reported data on the electronic structure of α-Al2O3 obtained using different techniques. The results demonstrate that the electronic and optical properties before and after surface reduction will provide further understanding in the fundamental properties of α-Al2O3 which will be useful in the design, modeling and analysis of devices applications performance.

Passivating ligand and solvent contribution to the electronics properties of semiconductor nanocrystals

Energy Technology Data Exchange (ETDEWEB)

Tretiak, Sergei [Los Alamos National Laboratory; Crotty, Angela [Los Alamos National Laboratory; Fischer, Sean [Los Alamos National Laboratory; Kilina, Svetlana [NON LANL

2010-10-04

Expanding on previous work, we examine in detail the impact passivating ligands have on the electronic properties of CdSe quantum dots (QDs). We also explore the importance of the inclusion of solvent in simulating passivated QDs. Most ligand states are found well removed from the band edges, with pyridine being the exception and contributing states that sit right on the conduction band edge. Localized trap states are found for trimethylphosphine and pyridine capped QDs, with solvent helping to eliminate these. The effect of losing a ligand on the electronic properties of the system is observed to vary in proportion with the binding energy and steric bulk of the ligand. More disruption of the electronic properties is seen for tight-binding, sterically large ligands. We also look at the validity of using the single-particle Kohn-Sham (KS) representation to approximate optical absorption spectra. Besides a systematic blue-shift relative to the time-dependent density functional theory spectra, the KS spectra are in very good agreement with the more accurate method for these systems. Such agreement here justifies the use of the KS approach for calculating absorption spectra of QD systems.

Electronic structure and properties of uranyl compounds. Problems of electron-donor conception

International Nuclear Information System (INIS)

Glebov, V.A.

1982-01-01

Comparison of the series of the ligand mutual substitution in the uranyl compounds with the ligand series of d-elements and with the uranyl ''covalent model'', is made. The data on ionization potentials of the ligand higher valent levels and on the structure of some uranyl nitrate compounds are considered. It is concluded that the mechanism of the ligand effect on the properties of uranyl grouping is more complex, than it is supposed in the traditional representations on the nature of electron-donor interactions in the uranyl compounds

Mechanical and thermal properties of commercial multilayer PET/PP film irradiated with electron-beam

International Nuclear Information System (INIS)

Ortiz, Angel V.; Nogueira, Beatriz R.; Oliveira, Vitor M.; Moura, Esperidiana A.B.

2009-01-01

The effects of electron-beam irradiation on mechanical and thermal properties, for one commercial flexible food packaging multilayer structure, were studied. The laminated poly(ethylene terephthalate) (PET)/ polypropylene (PP) structure was irradiated up to 60 kGy, using a 1.5 MeV electron beam accelerator, at room temperature in the presence of air. Mechanical properties showed significant changes (p < 0.05). In addition, the DSC analysis, after treatment, showed that the fusion enthalpy and crystallinity of the PET/PP structure components presented significant changes (p < 0.05) with the electron-beam radiation doses applied. It was observed an increase in PP crystallinity while the PET crystallinity decreases. Such decrease in PET crystallinity indicates the predominance of a cross-linking process on the irradiated PET layer; responsible for the increase in some mechanical properties of the studied film. (author)

Immunological and biological properties of recombinant Lol p 1.

Science.gov (United States)

Boutin, Y; Lamontagne, P; Boulanger, J; Brunet, C; Hébert, J

1997-03-01

Current forms of allergy diagnosis and therapies are based on the use of natural allergenic extracts. Despite strong evidence that higher therapeutic efficacy may be achieved with purified allergens, the purification of multiple allergic components from extracts is a fastidious and sometimes an impossible task. However, the use of recombinant allergens may be an alternative to overcome this problem. In this study, we compared the immunological properties of recombinant (r) Lol p 1 with those of the natural protein. We cloned directly the gene encoding Lol p 1 from genomic DNA of ryegrass pollen. This gene was subcloned into the expression vector pMAL-c and expressed as fusion protein. Subsequently, rLol p 1 was cleaved from maltose-binding protein using factor Xa. Using binding inhibition and proliferative assays, we assessed the immunological properties of the recombinant allergens. The capacity of rLol p 1 to trigger basophil histamine release and to elicit a skin reaction was also assessed and compared to those of its natural counterpart. We found that the Lol p 1 gene has no introns since we amplified this gene directly from genomic DNA. We demonstrated that the binding sites of anti-Lol p 1 monoclonal antibody, specific human IgG and IgE antibody are well conserved on rLol p 1 as no difference in the binding inhibition profile was observed when using either natural or recombinant protein. At the T-cell level, rLol p 1 elicited a T-cell response in mice comparable to that observed with the natural protein. In addition, we demonstrated that the biological characteristics of rLol p 1 were comparable to those of the natural counterpart, in that rLol p 1 elicited a skin wheal reaction and induced basophil histamine release in grass-allergic patients only. The data indicate that natural Lol p 1 and rLol p 1 shared identical immunological and biological properties.

Variation in biological properties of cauliflower mosaic virus clones.

Science.gov (United States)

al-Kaff, N; Covey, S N

1994-11-01

Infectious clones were prepared from virion DNA of three cauliflower mosaic virus (CaMV) isolates, 11/3, Xinjiang (XJ), and Aust, to investigate pathogenic variation in virus populations. Of 10 infectious clones obtained for isolate 11/3, four pathotypes were identified, each producing symptoms in turnip that differed from those of the 11/3 wild-type. Virus from two clonal groups of 11/3 was transmissible by aphids whereas that from two others was not. Of the five infectious clones obtained from isolate XJ, two groups were identified, one of which differed symptomatically from the wild-type. Only one infectious clone was obtained from isolate Aust and this had properties similar to the wild-type. Restriction enzyme polymorphisms were found in some clonal groups and these correlated with symptoms. Other groups with different pathogenic properties could not be distinguished apart by restriction site polymorphisms. Further variation was observed in the nucleotide sequences of gene II (coding for aphid transmission factor) from these viruses as compared with other CaMV isolates. In the aphid non-transmissible clones of isolate 11/3, one had a Gly to Arg mutation in gene II similar to that of other non-deleted non-transmissible CaMV isolates. The second had a 322 bp deletion at the site of a small direct repeat similar to that of isolate CM4-184 although occurring in a different position. The gene II deletion of isolate 11/3 produced a frame-shift that separated genes II and III by 60 bp. Most CaMV clones studied remained biologically stable producing similar symptoms during subsequent passages. However, one clone (11/3-7) produced two new biotypes during its first passage suggesting that it was relatively unstable. Our results show that wild-type populations of CaMV contain a range of infectious genome variants with contrasting biological properties and differing stability. We suggest that a variety of significant viral phenotypic changes can occur during each

Investigation of the Electronic Properties of Cadmium Zinc Telluride (CZT) Detectors using a Nuclear Microprobe

International Nuclear Information System (INIS)

BRUNETT, BRUCE A.; DOYLE, BARNEY L.; JAMES, RALPH B.; VIZKELETHY, GYORGY; WALSH, DAVID S.

1999-01-01

The electronic transport properties of Cadmium Zinc Telluride (CZT) determine the charge collection efficiency (i.e. the signal quality) of CZT detectors. These properties vary on both macroscopic and microscopic scale and depend on the presence of impurities and defects introduced during the crystal growth. Ion Beam Induced Charge Collection (IBICC) is a proven method to measure the charge collection efficiency. Using an ion microbeam, the charge collection efficiency can be mapped with submicron resolution, and the map of electronic properties (such as drift length) can be calculated from the measurement. A more sophisticated version of IBICC, the Time Resolved IBICC (TRIBICC) allows them to determine the mobility and the life time of the charge carriers by recording and analyzing the transient waveform of the detector signal. Furthermore, lateral IBICC and TRIBICC can provide information how the charge collection efficiency depends on the depth where the charge carriers are generated. This allows one to deduce information on the distribution of the electric field and transport properties of the charge carriers along the detector axis. IBICC and TRIBICC were used at the Sandia microbeam facility to image electronic properties of several CZT detectors. From the lateral TRIBICC measurement the electron and hole drift length profiles were calculated

Structural, elastic, electronic and optical properties of bi-alkali ...

Indian Academy of Sciences (India)

The structural parameters, elastic constants, electronic and optical properties of the bi-alkali ... and efficient method for the calculation of the ground-state ... Figure 2. Optimization curve (E–V) of the bi-alkali antimonides: (a) Na2KSb, (b) Na2RbSb, (c) Na2CsSb, .... ical shape of the charge distributions in the contour plots.

Electronic Structure and Optical Properties of Co and Fe doped ZnO

Directory of Open Access Journals (Sweden)

Li Chunping

2016-01-01

Full Text Available First-principle ultrasoft pseudo potential approach of the plane wave based on density functional theory has been used for studying the electronic characterization and optical properties of ZnO and Fe, Co doped ZnO. The results show that the doping impurities change the lattice parameters a little, but bring more changes in the electronic structures. The band gaps are broadened by doping. And the Fermi level accesses to the conduction band which will lead the system to show the character of metallic properties. The dielectric function and absorption peaks are identified and the changes compared to pure ZnO are analyzed in detail.

Tuning of electronic properties and dynamical stability of graphene oxide with different functional groups

Science.gov (United States)

Dabhi, Shweta D.; Jha, Prafulla K.

2017-09-01

The structural, electronic and vibrational properties of graphene oxide (GO) with varying proportion of epoxy and hydroxyl functional groups have been studied using density functional theory. The functional groups and oxygen density have an obvious influence on the electronic and vibrational properties. The dependence of band gap on associated functional groups and oxygen density shows a possibility of tuning the band gap of graphene by varying the functional groups as well as oxidation level. The absorption of high oxygen content in graphene leads to the gap opening and resulting in a transition from semimetal to semiconductor. Phonon dispersion curves show no imaginary frequency or no softening of any phonon mode throughout the Brillouin zone which confirms the dynamical stability of all considered GO models. Different groups and different oxygen density result into the varying characteristics of phonon modes. The computed results show good agreement with the experimental observations. Our results present interesting possibilities for engineering the electronic properties of graphene and GO and impact the fabrication of new electronics.

Electron Bio-Imaging Centre (eBIC): the UK national research facility for biological electron microscopy.

Science.gov (United States)

Clare, Daniel K; Siebert, C Alistair; Hecksel, Corey; Hagen, Christoph; Mordhorst, Valerie; Grange, Michael; Ashton, Alun W; Walsh, Martin A; Grünewald, Kay; Saibil, Helen R; Stuart, David I; Zhang, Peijun

2017-06-01

The recent resolution revolution in cryo-EM has led to a massive increase in demand for both time on high-end cryo-electron microscopes and access to cryo-electron microscopy expertise. In anticipation of this demand, eBIC was set up at Diamond Light Source in collaboration with Birkbeck College London and the University of Oxford, and funded by the Wellcome Trust, the UK Medical Research Council (MRC) and the Biotechnology and Biological Sciences Research Council (BBSRC) to provide access to high-end equipment through peer review. eBIC is currently in its start-up phase and began by offering time on a single FEI Titan Krios microscope equipped with the latest generation of direct electron detectors from two manufacturers. Here, the current status and modes of access for potential users of eBIC are outlined. In the first year of operation, 222 d of microscope time were delivered to external research groups, with 95 visits in total, of which 53 were from unique groups. The data collected have generated multiple high- to intermediate-resolution structures (2.8-8 Å), ten of which have been published. A second Krios microscope is now in operation, with two more due to come online in 2017. In the next phase of growth of eBIC, in addition to more microscope time, new data-collection strategies and sample-preparation techniques will be made available to external user groups. Finally, all raw data are archived, and a metadata catalogue and automated pipelines for data analysis are being developed.

Microfluidic electronics.

Science.gov (United States)

Cheng, Shi; Wu, Zhigang

2012-08-21

Microfluidics, a field that has been well-established for several decades, has seen extensive applications in the areas of biology, chemistry, and medicine. However, it might be very hard to imagine how such soft microfluidic devices would be used in other areas, such as electronics, in which stiff, solid metals, insulators, and semiconductors have previously dominated. Very recently, things have radically changed. Taking advantage of native properties of microfluidics, advances in microfluidics-based electronics have shown great potential in numerous new appealing applications, e.g. bio-inspired devices, body-worn healthcare and medical sensing systems, and ergonomic units, in which conventional rigid, bulky electronics are facing insurmountable obstacles to fulfil the demand on comfortable user experience. Not only would the birth of microfluidic electronics contribute to both the microfluidics and electronics fields, but it may also shape the future of our daily life. Nevertheless, microfluidic electronics are still at a very early stage, and significant efforts in research and development are needed to advance this emerging field. The intention of this article is to review recent research outcomes in the field of microfluidic electronics, and address current technical challenges and issues. The outlook of future development in microfluidic electronic devices and systems, as well as new fabrication techniques, is also discussed. Moreover, the authors would like to inspire both the microfluidics and electronics communities to further exploit this newly-established field.

Electronic and structural properties of B i2S e3:Cu

Science.gov (United States)

Sobczak, Kamil; Strak, Pawel; Kempisty, Pawel; Wolos, Agnieszka; Hruban, Andrzej; Materna, Andrzej; Borysiuk, Jolanta

2018-04-01

Electronic and structural properties of B i2S e3 and its extension to copper doped B i2S e3:Cu were studied using combined ab initio simulations and transmission electron microscopy based techniques, including electron energy loss spectroscopy, energy filtered transmission electron microscopy, and energy dispersive x-ray spectroscopy. The stability of the mixed phases was investigated for substitutional and intercalation changes of basic B i2S e3 structure. Four systems were compared: B i2S e3 , structures obtaining by Cu intercalation of the van der Waals gap, by substitution of Bi by Cu in quintuple layers, and C u2Se . The structures were identified and their electronic properties were obtained. Transmission electron microscopy measurements of B i2S e3 and the B i2S e3:Cu system identified the first structure as uniform and the second as composite, consisting of a nonuniform lower-Cu-content matrix and randomly distributed high-Cu-concentration precipitates. Critical comparison of the ab initio and experimental data identified the matrix as having a B i2S e3 dominant part with randomly distributed Cu-intercalated regions having 1Cu-B i2S e3 structure. The precipitates were determined to have 3Cu-B i2S e3 structure.

Predictive Models of Nanotoxicity: Relationship of Physicochemical Properties to Particle Movement Through Biological Barriers

Science.gov (United States)

Understanding the linkage between the physicochemical (PC) properties of nanoparticles (NP) and their activation of biological systems is poorly understood, yet fundamental to predicting nanotoxicity, idenitifying mode of actions and developing appropriate and effective regul...

Engineered phages for electronics.

Science.gov (United States)

Cui, Yue

2016-11-15

Phages are traditionally widely studied in biology and chemistry. In recent years, engineered phages have attracted significant attentions for functionalization or construction of electronic devices, due to their specific binding, catalytic, nucleating or electronic properties. To apply the engineered phages in electronics, these are a number of interesting questions: how to engineer phages for electronics? How are the engineered phages characterized? How to assemble materials with engineered phages? How are the engineered phages micro or nanopatterned? What are the strategies to construct electronics devices with engineered phages? This review will highlight the early attempts to address these questions and explore the fundamental and practical aspects of engineered phages in electronics, including the approaches for selection or expression of specific peptides on phage coat proteins, characterization of engineered phages in electronics, assembly of electronic materials, patterning of engineered phages, and construction of electronic devices. It provides the methodologies and opens up ex-cit-ing op-por-tu-ni-ties for the development of a variety of new electronic materials and devices based on engineered phages for future applications. Copyright © 2016 Elsevier B.V. All rights reserved.

[Analysis on property of meridian supramolecules by biological evolution path].

Science.gov (United States)

Deng, Kaiwen; Tao, Yeqin; Tang, Wenhan; He, Fuyuan; Liu, Wenlong; Shi, Jilian; Yang, Yantao; Zhou, Yiqun; Chang, Xiaorong

2017-03-12

With human placed in the whole nature, by following the biologic evolution path, the property of channel structure for "imprinting template" in meridian and zang-fu was explored with supramolecular chemistry. In the history of biologic evolution, each molecule in "molecule society" gradually developed into various highly-ordered supramolecular bodies based on self-identification, self-assembly, self-organization, self-replicating of"imprinting template", and thereby the original biochemical system was established, and finally evolved into human. In the forming process of supramolecular bodies, the channel structure of"imprinting template" in guest supramolecular bodies would be kept by host supramolecular bodies, and communicate with the outside to exchange materials, energy, information, otherwise life phenomenon could not continue, for which it was the chemical nature of biolo-gical supramolecular bodies for body to develop meridian. Therefore, the human was a gigantic and complicated supramolecules body in biological nature, and possessed the supramolecules "imprinting template" at each stage of evolution, for which the meridians were formed. When meridians converged, acupoints appeared; when acupointsconverged, zang-fu appeared. With the promotion of the blood from heart, according to"imprinting template", the guest supramolecular bodies and host meridian produced qi -analysis, which was the qi -phenomenon of guest in meridian. It presented as zang-fu image of physiology and pathology as well as action regularities of medication and acupuncture tolerance, by which current various meridian viewpoints could be explained and propose the hypothesis of meridian supramolecular bodies. The meridian and its phenomenon was decide by its "imprinting template" of supramolecular bodies and self-reaction regularities, which abided through the living nature. This was the substance for meridian biology.

The stabilities, electronic structures and elastic properties of Rb—As systems

International Nuclear Information System (INIS)

Ozisik Havva Bogaz; Colakoglu Kemal; Deligoz Engin; Ozisik Haci

2012-01-01

The structural, electronic and elastic properties of Rb—As systems (RbAs in NaP, LiAs and AuCu structures, RbAs 2 in the MgCu 2 structure, Rb 3 As in Na 3 As, Cu 3 P and Li 3 Bi structures, and Rb 5 As 4 in the A 5 B 4 structure) are investigated with the generalized gradient approximation in the frame of density functional theory. The lattice parameters, cohesive energies, formation energies, bulk moduli and the first derivatives of the bulk moduli (to fit Murnaghan's equation of state) of the considered structures are calculated and reasonable agreement is obtained. In addition, the phase transition pressures are also predicted. The electronic band structures, the partial densities of states corresponding to the band structures and the charge density distributions are presented and analysed. The second-order elastic constants based on the stress-strain method and other related quantities such as Young's modulus, the shear modulus, Poisson's ratio, sound velocities, the Debye temperature and shear anisotropy factors are also estimated. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

Properties of the transfer matrices of deflecting magnet systems for free electron laser

International Nuclear Information System (INIS)

Takao, Masaru

1993-01-01

The oscillation of the free electron laser (FEL) requires the high current and low emittance electron beam. The beam transport system should be achromatic and isochronous to preserve the brightness and the emittance of the electron beam. In this paper we clarify the algebraic properties of the transfer matrices of the magnetic deflection system, which is a key component in the beam transport line. (author)

Electronic grain boundary properties in polycrystalline Cu(In,Ga)Se2 semiconductors for thin film solar cells

International Nuclear Information System (INIS)

Baier, Robert

2012-01-01

Solar cells based on polycrystalline Cu(In,Ga)Se 2 (CIGSe) thin film absorbers reach the highest energy conversion efficiency among all thin film solar cells. The record efficiency is at least partly attributed to benign electronic properties of grain boundaries (GBs) in the CIGSe layers. However, despite a high amount of research on this phenomenon the underlying physics is not sufficiently understood. This thesis presents an elaborate study on the electronic properties of GBs in CIGSe thin films. Kelvin probe force microscopy (KPFM) was employed to investigate the electronic properties of GBs in dependence of the Ga-content. Five CIGSe thin lms with various Ga-contents were grown by means of similar three stage co-evaporation processes. Both as grown as well as chemically treated (KCN etched) thin films were analyzed. The chemical treatment was employed to remove surface oxides. No difference in electronic GB properties was found with or without the chemical treatment. Therefore, we conclude that a moderate surface oxidation does not alter the electronic properties of GBs. In general, one can observe significant variations of electronic potential barriers at GBs. Under consideration of the averaging effect of the work function signal of nanoscale potential distributions in KPFM measurements which was quantified in the course of this thesis both positive and negative potential barriers in a range between ∼-350 mV and ∼+450 mV were detected. Additionally, variations in the defect densities at GBs between ∼3.1 x 10 11 cm -2 and ∼2.1 x 10 12 cm -2 were found. However, no correlation between the electronic properties of GBs and the Ga-content of CIGSe thin films was discovered. Consequently, one cannot explain the drop in device efficiency observed for CIGSe thin film solar cells with a high Ga-content by a change of the electronic properties of GBs. Combined KPFM and electron backscatter diffraction measurements were employed for the first time on CIGSe thin

Novel Electronic and Magnetic Properties of Graphene Nanoflakes in a Boron Nitride Layer

Energy Technology Data Exchange (ETDEWEB)

Zhou, Yungang; Wang, Zhiguo; Yang, Ping; Gao, Fei

2012-04-05

Novel electronic and magnetic properties of various-sized graphene nanoflakes (GNFs) embedded in a boron nitride (BN) layer are studied using ab initio methods. The feasibility of synthesizing hybrid GNF-BN structure, a desirable quantum dot structure, is explored. In this structure, photoexcited electrons and holes occupy the same spatial region - the GNF region - which offers an effective way to generate a GNF-based light-emitting device and adjust its emitted optical properties by controlling the size and array of GNF in the BN layer. Based on the important magnetism properties of embedded GNF, we propose a specific configuration to obtain a large spin. Together with the high stability of spin alignment, the proposed configuration can be exploited for spintronic devices.

Electronic structure and properties of designer clusters and cluster-assemblies

International Nuclear Information System (INIS)

Khanna, S.N.; Jena, P.

1995-01-01

Using self-consistent calculations based on density functional theory, we demonstrate that electronic shell filling and close atomic packing criteria can be used to design ultra-stable clusters. Interaction of these clusters with each other and with gas atoms is found to be weak confirming their chemical inertness. A crystal composed of these inert clusters is expected to have electronic properties that are markedly different from crystals where atoms are the building blocks. The recent observation of ferromagnetism in potassium clusters assembled in zeolite cages is discussed. (orig.)

Structural stability, electronic, mechanical and superconducting properties of CrC and MoC

Energy Technology Data Exchange (ETDEWEB)

Kavitha, M.; Sudha Priyanga, G. [Department of Physics, N.M.S.S.V.N College, Madurai 625019, Tamilnadu (India); Rajeswarapalanichamy, R., E-mail: rrpalanichamy@gmail.com [Department of Physics, N.M.S.S.V.N College, Madurai 625019, Tamilnadu (India); Iyakutti, K. [Department of Physics and Nanotechnology, SRM University, Chennai 603203, Tamilnadu (India)

2016-02-01

The structural, electronic, mechanical and superconducting properties of chromium carbide (CrC) and molybdenum carbide (MoC) are investigated using first principles calculations based on density functional theory (DFT). The computed ground state properties like equilibrium lattice constants and cell volume are in good agreement with available theoretical and experimental data. A pressure induced structural phase transition from tungsten carbide phase (WC) to zinc blende phase (ZB) and then zinc blende phase (ZB) to nickel arsenide phase (NiAs) are observed in both chromium and molybdenum carbides. Electronic structure reveals that these carbides are metallic at ambient condition. All the calculated elastic constants obey the Born–Huang stability criteria, suggesting that they are mechanically stable at normal and high pressure. The super conducting transition temperatures for CrC and MoC in WC phase are found to be 31.12 K and 17.14 K respectively at normal pressure. - Highlights: • Electronic and mechanical properties of CrC and MoC are investigated. • Pressure induced structural phase transition is predicted at high pressure. • Electronic structure reveals that these materials exhibit metallic behaviour. • Debye temperature values are computed for CrC and MoC. • Superconducting transition temperature values are computed.

Enhanced electromagnetic properties of nickel nanoparticiles dispersed carbon fiber via electron beam irradiation

International Nuclear Information System (INIS)

Lee, Yeong Ju; Kim, Hyun Bin; Lee, Seung Jun; Kang, Phil Hyun

2015-01-01

Carbon fiber has received much attention owing to its properties, including a large surface-to-volume ratio, chemical and thermal stability, high thermal and electrical conductivity, and high mechanical strengths. In particular, magnetic nanopowder dispersed carbon fiber has been attractive in technological applications such as the electrochemical capacitor and electromagnetic wave shielding. In this study, the nickel-oxide-nanoparticle dispersed polyacrylonitrile (PAN) fibers were prepared through an electrospinning method. Electron beam irradiation was carried out with a 2.5 MeV beam energy to stabilize the materials. The samples were then heat treated for stabilization and carbonization. The nanofiber surface was analyzed using a field emission scanning electron microscope (FE-SEM). The crystal structures of the carbon matrix and nickel nanopowders were analysed using X-ray diffraction (XRD). In addition, the magnetic and electrical properties were analyzed using a vibrating sample magnetometer (VSM) and 4 point probe. As the irradiation dose increases, the density of the carbon fiber was increased. In addition, the electrical properties of the carbon fiber improved through electron beam irradiation. This is because the amorphous region of the carbon fiber decreases. This electron beam effect of PAN fibers containing nickel nanoparticles confirmed their potential as a high performance carbon material for various applications

Enhanced electromagnetic properties of nickel nanoparticiles dispersed carbon fiber via electron beam irradiation

Energy Technology Data Exchange (ETDEWEB)

Lee, Yeong Ju; Kim, Hyun Bin; Lee, Seung Jun; Kang, Phil Hyun [Korea Atomic Energy Research Institute, Jeongeup (Korea, Republic of)

2015-02-15

Carbon fiber has received much attention owing to its properties, including a large surface-to-volume ratio, chemical and thermal stability, high thermal and electrical conductivity, and high mechanical strengths. In particular, magnetic nanopowder dispersed carbon fiber has been attractive in technological applications such as the electrochemical capacitor and electromagnetic wave shielding. In this study, the nickel-oxide-nanoparticle dispersed polyacrylonitrile (PAN) fibers were prepared through an electrospinning method. Electron beam irradiation was carried out with a 2.5 MeV beam energy to stabilize the materials. The samples were then heat treated for stabilization and carbonization. The nanofiber surface was analyzed using a field emission scanning electron microscope (FE-SEM). The crystal structures of the carbon matrix and nickel nanopowders were analysed using X-ray diffraction (XRD). In addition, the magnetic and electrical properties were analyzed using a vibrating sample magnetometer (VSM) and 4 point probe. As the irradiation dose increases, the density of the carbon fiber was increased. In addition, the electrical properties of the carbon fiber improved through electron beam irradiation. This is because the amorphous region of the carbon fiber decreases. This electron beam effect of PAN fibers containing nickel nanoparticles confirmed their potential as a high performance carbon material for various applications.

Electronic band structure and optical properties of antimony selenide under pressure

Energy Technology Data Exchange (ETDEWEB)

Abhijit, B.K.; Jayaraman, Aditya; Molli, Muralikrishna, E-mail: muralikrishnamolli@sssihl.edu.in [Department of Physics, Sri Sathya Sai Institute of Higher Learning, Prasanthinilayam, 515 134 (India)

2016-05-23

In this work we present the optical properties of Antimony Selenide (Sb{sub 2}Se{sub 3}) under ambient conditions and under pressure of 9.2 GPa obtained using first principles calculations. We investigated the electronic band structure using the FP-LAPW method within the sphere of the density functional theory. Optical properties like refractive index, absorption coefficient and optical conductivity are calculated using the WIEN2k code.

Structural and electronic properties of in-plane phase engineered WSe2: A DFT study

Science.gov (United States)

Bhart, Ankush; Kapoor, Pooja; Sharma, Munish; Sharma, Raman; Ahluwalia, P. K.

2018-04-01

We present first principal investigations on structural and electronic properties of in-plane phase engineered WSe2 with armchair type interface. The 2H and 1T phases of WSe2, joined along x-direction is a natural metal-semiconductor heterostructure and therefore shows potential for applications in 2D electronics and opto-electronics. The electronic properties transit towards metallic 1T region. No inflections across interface shows negligible mismatch strain which is unlike what has been reported for MoS2. Charge density analysis shows charge accumulation on 1T domain. This can lead to reduction of Schottky barrier heights at the metal-semiconductor junction. STM analysis confirms transition of 1T phase towards distorted 1T' structure. The present results provide essential insights for nano-devices using 2D hybrid materials.

Ab-initio investigations of the electronic properties of bulk wurtzite Beryllia and its derived nanofilms

KAUST Repository

Goumri-Said, Souraya

2010-08-01

In this Letter we investigate the electronic properties of the bulk and the nanofilm BeO in wurtzite structure. We performed a first-principles pseudo-potential method within the generalized gradient approximation. We will give more importance to the changes in band structure and density of states between the bulk structure and its derived nanofilms. The bonding characterization will be investigated via the analysis Mulliken population and charge density contours. It is found that the nanofilm retains the same properties as its bulk structure with slight changes in electronic properties and band structure which may offer some unusual transport properties. © 2010 Elsevier B.V. All rights reserved.

Chemical properties of soils treated with biological sludge from gelatin industry

Directory of Open Access Journals (Sweden)

Rita de Cássia Melo Guimarães

2012-04-01

Full Text Available The impact of agro-industrial organic wastes in the environment can be reduced when used in agriculture. From the standpoint of soil fertility, residue applications can increase the organic matter content and provide nutrients for plants. This study evaluated the effect of biological sludge from gelatin industry on the chemical properties of two Ultisols (loamy sand and sandy clay and an Oxisol (clay. The experiment lasted 120 days and was carried out in laboratory in a completely randomized design with factorial arrangement, combining the three soils and six biological sludge rates (0, 100, 200, 300, 400, and 500 m³ ha-1, with three replications. Biological sludge rates of up to 500 m³ ha-1 decreased soil acidity and increased the effective cation exchange capacity (CEC and N, Ca, Mg, and P availability, without exceeding the tolerance limit for Na. The increase in exchangeable base content, greater than the effective CEC, indicates that the major part of cations added by the sludge remains in solution and can be lost by leaching.

Theory and Practice - Measuring High-Pressure Electronic and Magnetic Properties

International Nuclear Information System (INIS)

Hemley, R.J.; Struzhkin, V.V.; Cohen, R.E.

2008-01-01

Measurements of the electronic and magnetic properties of Earth and planetary materials at high pressure play a crucial role in modern geoscience. There have been numerous advances in the field, primarily as a result of developments in diamond-anvil cell methods. In particular, synchrotron radiation techniques play an especially important role. The chapter begins with a short review of fundamental properties of the relevant materials, with emphasis on how these are altered under very high pressures and temperatures of the Earth's deep interior, followed by a discussion of different classes of electronic and magnetic excitations. Various techniques currently used for high-pressure studies are then described, beginning with optical spectroscopies, Moessbauer spectroscopy, elastic X-ray and neutron scattering, many new X-ray spectroscopy and inelastic scattering methods, transport techniques, and finally resonance methods. Selected examples of the techniques are given, with a common theme being the high P-T behavior of iron-containing oxides, silicates, and metals at conditions found throughout the Earth's interior. Applications to upper-mantle phases, 'simple' oxides, silicate perovskite and post-perovskite, volatiles, and iron and iron alloys are discussed, with an emphasis given to integrated studies utilizing a combination of different techniques to understand high P-T electronic and magnetic phenomena.

Electronic and optical properties of graphene-like InAs: An ab initio study

Science.gov (United States)

Sohrabi, Leila; Boochani, Arash; Ali Sebt, S.; Mohammad Elahi, S.

2018-03-01

The present work initially investigates structural, optical, and electronic properties of graphene-like InAs by using the full potential linear augmented plane wave method in the framework of density functional theory and is then compared with the bulk Indium Arsenide in the wurtzite phase. The lattice parameters are optimized with GGA-PBE and LDA approximations for both 2D- and 3D-InAs. In order to study the electronic properties of graphene-like InAs and bulk InAs in the wurtzite phase, the band gap is calculated by GGA-PBG and GGA-EV approximations. Moreover, optical parameters of graphene-like InAs and bulk InAs such as the real and imaginary parts of dielectric function, electron energy loss function, refractivity, extinction and absorption coefficients, and optical conductivity are investigated. Plasmonic frequencies of 2D- and 3D-InAs are also calculated by using maximum electron energy loss function and the roots of the real part of the dielectric function.

Structural and electronic properties of Er-monopnictides under high pressure

International Nuclear Information System (INIS)

Pandit, Premlata; Srivastava, Vipul; Rajagopalan, M.; Sanyal, Sankar P.

2010-01-01

We present the results of theoretical calculations on the structural, magnetic and electronic properties of Er-monopnictides using self-consistent first principles tight-binding linear-muffin-tin-orbital (TB-LMTO) method within the atomic-sphere approximation (ASA). Both spin-polarized and non-spin-polarized calculations are performed to check the magnetic stability of these compounds. We find that ErN, ErP and ErAs are metallic in ferromagnetic (FM) phase in both the spin channels and stable in NaCl-type (B 1 ) structure at ambient pressure. We predict NaCl-type (B 1 ) to CsCl-type (B 2 ) structural phase transition in ErN, ErP and ErAs at pressures of 146.1, 60.2 and 53.2 GPa, respectively and remain metallic ferromagnetic at high pressure. We calculate equilibrium lattice constants (a), bulk modulus (B), magnetic moments (μ B ) and electronic properties of these compounds in B 1 and B 2 phases and compare with available experimental and theoretical results.

Thermal, electronic and ductile properties of lead-chalcogenides under pressure.

Science.gov (United States)

Gupta, Dinesh C; Bhat, Idris Hamid

2013-09-01

Fully relativistic pseudo-potential ab-initio calculations have been performed to investigate the high pressure phase transition, elastic and electronic properties of lead-chalcogenides including the less known lead polonium. The calculated ground state parameters, for the rock-salt structure show good agreement with the experimental data. PbS, PbSe, PbTe and PbPo undergo a first-order phase transition from rock-salt to CsCl structure at 19.4, 15.5, 11.5 and 7.3 GPa, respectively. The elastic properties have also been calculated. The calculations successfully predicted the location of the band gap at L-point of Brillouin zone and the band gap for each material at ambient pressure. It is observed that unlike other lead-chalcogenides, PbPo is semi-metal at ambient pressure. The pressure variation of the energy gap indicates that these materials metalize under pressure. The electronic structures of these materials have been computed in parent as well as in high pressure B2 phase.

On the impact of indium distribution on the electronic properties in InGaN nanodisks

KAUST Repository

Benaissa, M.

2015-03-09

We analyze an epitaxially grown heterostructure composed of InGaN nanodisks inserted in GaN nanowires in order to relate indium concentration to the electronic properties. This study was achieved with spatially resolved low-loss electron energy-loss spectroscopy using monochromated electrons to probe optical excitations - plasmons - at nanometer scale. Our findings show that each nanowire has its own indium fluctuation and therefore its own average composition. Due to this indium distribution, a scatter is obtained in plasmon energies, and therefore in the optical dielectric function, of the nanowire ensemble. We suppose that these inhomogeneous electronic properties significantly alter band-to-band transitions and consequently induce emission broadening. In addition, the observation of tailing indium composition into the GaN barrier suggests a graded well-barrier interface leading to further inhomogeneous broadening of the electro-optical properties. An improvement in the indium incorporation during growth is therefore needed to narrow the emission linewidth of the presently studied heterostructures.

On the impact of indium distribution on the electronic properties in InGaN nanodisks

KAUST Repository

Benaissa, M.; Sigle, W.; Ng, Tien Khee; El Bouayadi, R.; van Aken, P. A.; Jahangir, S.; Bhattacharya, P.; Ooi, Boon S.

2015-01-01

We analyze an epitaxially grown heterostructure composed of InGaN nanodisks inserted in GaN nanowires in order to relate indium concentration to the electronic properties. This study was achieved with spatially resolved low-loss electron energy-loss spectroscopy using monochromated electrons to probe optical excitations - plasmons - at nanometer scale. Our findings show that each nanowire has its own indium fluctuation and therefore its own average composition. Due to this indium distribution, a scatter is obtained in plasmon energies, and therefore in the optical dielectric function, of the nanowire ensemble. We suppose that these inhomogeneous electronic properties significantly alter band-to-band transitions and consequently induce emission broadening. In addition, the observation of tailing indium composition into the GaN barrier suggests a graded well-barrier interface leading to further inhomogeneous broadening of the electro-optical properties. An improvement in the indium incorporation during growth is therefore needed to narrow the emission linewidth of the presently studied heterostructures.

The Use of Liquid Isopropyl Alcohol and Hydrogen Peroxide Gas Plasma to Biologically Decontaminate Spacecraft Electronics

Science.gov (United States)

Bonner, J. K.; Tudryn, Carissa D.; Choi, Sun J.; Eulogio, Sebastian E.; Roberts, Timothy J.; Tudryn, Carissa D.

2006-01-01

Legitimate concern exists regarding sending spacecraft and their associated hardware to solar system bodies where they could possibly contaminate the body's surface with terrestrial microorganisms. The NASA approved guidelines for sterilization as set forth in NPG 8020.12C, which is consistent with the biological contamination control objectives of the Committee on Space Research (COSPAR), recommends subjecting the spacecraft and its associated hardware to dry heat-a dry heat regimen that could potentially employ a temperature of 110(deg)C for up to 200 hours. Such a temperature exposure could prove detrimental to the spacecraft electronics. The stimulated growth of intermetallic compounds (IMCs) in metallic interconnects and/or thermal degradation of organic materials composing much of the hardware could take place over a prolonged temperature regimen. Such detrimental phenomena would almost certainly compromise the integrity and reliability of the electronics. Investigation of sterilization procedures in the medical field suggests that hydrogen peroxide (H202) gas plasma (HPGP) technology can effectively function as an alternative to heat sterilization, especially for heat-sensitive items. Treatment with isopropyl alcohol (IPA) in liquid form prior to exposure of the hardware to HPGP should also prove beneficial. Although IPA is not a sterilant, it is frequently used as a disinfectant because of its bactericidal properties. The use of IPA in electronics cleaning is widely recognized and has been utilized for many years with no adverse affects reported. In addition, IPA is the principal ingredient of the test fluid used in ionic contamination testers to assess the amount of ionic contamination found on the surfaces of printed wiring assemblies. This paper will set forth experimental data confirming the feasibility of the IPA/H202 approach to reach acceptable microbial reduction (MR) levels of spacecraft electronic hardware. In addition, a proposed process flow in

Electronic structure and optical properties of AIN under high pressure

International Nuclear Information System (INIS)

Li Zetao; Dang Suihu; Li Chunxia

2011-01-01

We have calculated the electronic structure and optical properties of Wurtzite structure AIN under different high pressure with generalized gradient approximation (GGA) in this paper. The total energy, density of state, energy band structure and optical absorption and reflection properties under high pressure are calculated. By comparing the changes of the energy band structure, we obtained AIN phase transition pressure for 16.7 GPa, which is a direct band structure transforming to an indirect band structure. Meanwhile, according to the density of states distribution and energy band structure, we analyzed the optical properties of AIN under high-pressure, the results showed that the absorption spectra moved from low-energy to high-energy. (authors)

Chapter 5:Biological Properties of Wood

Science.gov (United States)

Rebecca E. Ibach

2013-01-01

There are numerous biological degradations that wood is exposed to in various environments. Biological damage occurs when a log, sawn product, or final product is not stored, handled, or designed properly. Biological organisms such as bacteria, mold, stain, decay fungi, insects, and marine borers depend heavily on temperature and moisture conditions to grow. Figure 5.1...

User's manual for EXALPHA (a code for calculating electronic properties of molecules). [Muscatel code, multiply scattered electron approximation

Energy Technology Data Exchange (ETDEWEB)

Jones, H.D.

1976-06-01

The EXALPHA procedures provide a simplified method for running the MUSCATEL computer code, which in turn is used for calculating electronic properties of simple molecules and atomic clusters, based on the multiply scattered electron approximation for the wave equations. The use of the EXALPHA procedures to set up a run of MUSCATEL is described.

Electronic, magnetic, and magnetocrystalline anisotropy properties of light lanthanides

Science.gov (United States)

Hackett, Timothy A.; Baldwin, D. J.; Paudyal, D.

2017-11-01

Theoretical understanding of interactions between localized and mobile electrons and the crystal environment in light lanthanides is important because of their key role in much needed magnetic anisotropy in permanent magnet materials that have a great impact in automobile and wind turbine applications. We report electronic, magnetic, and magnetocrystalline properties of these basic light lanthanide elements studied from advanced density functional theory (DFT) calculations. We find that the inclusion of onsite 4f electron correlation and spin orbit coupling within the full-potential band structure is needed to understand the unique magnetocrystalline properties of these light lanthanides. The onsite electron correlation, spin orbit coupling, and full potential for the asphericity of charge densities must be taken into account for the proper treatment of 4f states. We find the variation of total energy as a function of lattice constants that indicate multiple structural phases in Ce contrasting to a single stable structure obtained in other light lanthanides. The 4f orbital magnetic moments are partially quenched as a result of crystalline electric field splitting that leads to magnetocrystalline anisotropy. The charge density plots have similar asphericity and environment in Pr and Nd indicating similar magnetic anisotropy. However, Ce and Sm show completely different asphericity and environment as both orbital moments are significantly quenched. In addition, the Fermi surface structures exemplified in Nd indicate structural stability and unravel a cause of anisotropy. The calculated magnetocrystalline anisotropy energy (MAE) reveals competing c-axis and in-plane anisotropies, and also predicts possibilities of unusual structural deformations in light lanthanides. The uniaxial magnetic anisotropy is obtained in the double hexagonal closed pack structures of the most of the light lanthanides, however, the anisotropy is reduced or turned to planar in the low symmetry

Microbiological decontamination of Spirulina Platensis and green coffee using accelerated electron beams

International Nuclear Information System (INIS)

Nemtanu, Monica R.; Brasoveanu, Mirela; Minea, R.; Mitru, Ecaterina; Grecu, Maria Nicoleta; Albulescu, Mihaela

2006-01-01

Biological raw materials can be contaminated with microorganisms and to make them suitable for commercialization, the quality relative to microbial content is necessary to be achieved. Irradiation is a decontamination method for numerous foodstuffs, being a feasible, very effective and environment friendly procedure. The aim of the paper is to evaluate the possibility to apply the electron beam treatment on Spirulina Platensis and green coffee for biological decontamination. The cyanobacterium Spirulina and green coffee have been irradiated with electron beams up to 40 kGy. To determine the microbial load, antioxidant activity, and rheological behaviour the techniques of electron paramagnetic resonance (EPR) and absorption spectroscopy have been applied. The results showed that accelerated electron beams could be efficient to decontaminate Spirulina as well as green coffee without significant changes in their properties. (authors)

Effect of electron beam irradiation on thermal and mechanical properties of aluminum based epoxy composites

Science.gov (United States)

Visakh, P. M.; Nazarenko, O. B.; Sarath Chandran, C.; Melnikova, T. V.; Nazarenko, S. Yu.; Kim, J.-C.

2017-07-01

The epoxy resins are widely used in nuclear and aerospace industries. The certain properties of epoxy resins as well as the resistance to radiation can be improved by the incorporation of different fillers. This study examines the effect of electron beam irradiation on the thermal and mechanical properties of the epoxy composites filled with aluminum nanoparticles at percentage of 0.35 wt%. The epoxy composites were exposed to the irradiation doses of 30, 100 and 300 kGy using electron beam generated by the linear electron accelerator ELU-4. The effects of the doses on thermal and mechanical properties of the aluminum based epoxy composites were investigated by the methods of thermal gravimetric analysis, tensile test, and dynamic mechanical analysis. The results revealed that the studied epoxy composites showed good radiation resistance. The thermal and mechanical properties of the aluminum based epoxy composites increased with increasing the irradiation dose up to 100 kGy and decreased with further increasing the dose.

Advances in Structural Biology and the Application to Biological Filament Systems.

Science.gov (United States)

Popp, David; Koh, Fujiet; Scipion, Clement P M; Ghoshdastider, Umesh; Narita, Akihiro; Holmes, Kenneth C; Robinson, Robert C

2018-04-01

Structural biology has experienced several transformative technological advances in recent years. These include: development of extremely bright X-ray sources (microfocus synchrotron beamlines and free electron lasers) and the use of electrons to extend protein crystallography to ever decreasing crystal sizes; and an increase in the resolution attainable by cryo-electron microscopy. Here we discuss the use of these techniques in general terms and highlight their application for biological filament systems, an area that is severely underrepresented in atomic resolution structures. We assemble a model of a capped tropomyosin-actin minifilament to demonstrate the utility of combining structures determined by different techniques. Finally, we survey the methods that attempt to transform high resolution structural biology into more physiological environments, such as the cell. Together these techniques promise a compelling decade for structural biology and, more importantly, they will provide exciting discoveries in understanding the designs and purposes of biological machines. © 2018 The Authors. BioEssays Published by WILEY Periodicals, Inc.

Quantitative analysis of biological fluids by electron probe and X ray spectrometry

International Nuclear Information System (INIS)

Girod, Chantal

1986-01-01

In order to know the kidney normal operation and to have an insight on cellular transport mechanisms and hormonal regulations at the nephron level, a technique based on the use of an electron probe has been developed for the elemental analysis of micro-volumes of biological fluids. This academic document reports applications of this technique on animals on which such fluids have been sampled at different levels of the nephron. As these samples are available in too small volumes to be dosed by conventional methods, they have been quantitatively analysed by using an electronic probe based analyser in order to determine concentrations of all elements with an atomic number greater than that of carbon. After a presentation of the implemented method and hardware, the author thus describes how an analysis is performed, and reports and discusses an example (analysis conditions, data acquisition, data processing, minimum detectable concentration, reasons for measurement scattering)

Structural, electronic and thermal properties of super hard ternary boride, WAlB

Science.gov (United States)

Rajpoot, Priyanka; Rastogi, Anugya; Verma, U. P.

2018-04-01

A first principle study of the structural, electronic and thermal properties of Tungsten Aluminum Boride (WAlB) using full-potential linearized augmented plane wave (FP-LAPW) in the frame work of density function theory (DFT) have been calculated. The calculated equilibrium structural parameters are in excellent agreement with available experimental results. The calculated electronic band structure reveals that WAlB is metallic in nature. The quasi-harmonic Debye model is applied to study of the temperature and pressure effect on volume, Debye temperature, thermal expansion coefficient and specific heat at constant volume and constant pressure. To the best of our knowledge theoretical investigation of these properties of WAlB is reported for the first time.

Photo-induced regeneration of hormones by electron transfer processes: Potential biological and medical consequences

Science.gov (United States)

Getoff, Nikola; Hartmann, Johannes; Schittl, Heike; Gerschpacher, Marion; Quint, Ruth Maria

2011-08-01

Based on the previous results concerning electron transfer processes in biological substances, it was of interest to investigate if hormone transients resulting by e.g. electron emission can be regenerated. The presented results prove for the first time that the hormone transients originating by the electron emission process can be successfully regenerated by the transfer of electrons from a potent electron donor, such as vitamin C (VitC). Investigations were performed using progesterone (PRG), testosterone (TES) and estrone (E1) as representatives of hormones. By irradiation with monochromatic UV light (λ=254 nm) in a media of 40% water and 60% ethanol, the degradation as well as the regeneration of the hormones was studied with each hormone individually and in the mixture with VitC as a function of the absorbed UV dose, using HPLC. Calculated from the obtained initial yields, the determined regeneration of PRG amounted to 52.7%, for TES to 58.6% and for E1 to 90.9%. The consumption of VitC was determined in the same way. The reported results concerning the regeneration of hormones by the transfer of electrons from an electron donor offer a new, promising method for the therapy with hormones. As a consequence of the regeneration of hormones, a decreased formation of carcinogenic metabolites is expected.

Photo-induced regeneration of hormones by electron transfer processes: Potential biological and medical consequences

Energy Technology Data Exchange (ETDEWEB)

Getoff, Nikola, E-mail: nikola.getoff@univie.ac.a [Section of Radiation Biology, Faculty of Life Sciences, University of Vienna, A-1090 Vienna (Austria); Hartmann, Johannes [Department of Gynecologic Endocrinology and Reproduction, Medical University of Vienna, A-1090 Vienna (Austria); Schittl, Heike [Section of Radiation Biology, Faculty of Life Sciences, University of Vienna, A-1090 Vienna (Austria); Gerschpacher, Marion [Department of Gynecologic Endocrinology and Reproduction, Medical University of Vienna, A-1090 Vienna (Austria); Quint, Ruth Maria [Section of Radiation Biology, Faculty of Life Sciences, University of Vienna, A-1090 Vienna (Austria)

2011-08-15

Based on the previous results concerning electron transfer processes in biological substances, it was of interest to investigate if hormone transients resulting by e.g. electron emission can be regenerated. The presented results prove for the first time that the hormone transients originating by the electron emission process can be successfully regenerated by the transfer of electrons from a potent electron donor, such as vitamin C (VitC). Investigations were performed using progesterone (PRG), testosterone (TES) and estrone (E1) as representatives of hormones. By irradiation with monochromatic UV light ({lambda}=254 nm) in a media of 40% water and 60% ethanol, the degradation as well as the regeneration of the hormones was studied with each hormone individually and in the mixture with VitC as a function of the absorbed UV dose, using HPLC. Calculated from the obtained initial yields, the determined regeneration of PRG amounted to 52.7%, for TES to 58.6% and for E1 to 90.9%. The consumption of VitC was determined in the same way. The reported results concerning the regeneration of hormones by the transfer of electrons from an electron donor offer a new, promising method for the therapy with hormones. As a consequence of the regeneration of hormones, a decreased formation of carcinogenic metabolites is expected.

Photo-induced regeneration of hormones by electron transfer processes: Potential biological and medical consequences

International Nuclear Information System (INIS)

Getoff, Nikola; Hartmann, Johannes; Schittl, Heike; Gerschpacher, Marion; Quint, Ruth Maria

2011-01-01

Based on the previous results concerning electron transfer processes in biological substances, it was of interest to investigate if hormone transients resulting by e.g. electron emission can be regenerated. The presented results prove for the first time that the hormone transients originating by the electron emission process can be successfully regenerated by the transfer of electrons from a potent electron donor, such as vitamin C (VitC). Investigations were performed using progesterone (PRG), testosterone (TES) and estrone (E1) as representatives of hormones. By irradiation with monochromatic UV light (λ=254 nm) in a media of 40% water and 60% ethanol, the degradation as well as the regeneration of the hormones was studied with each hormone individually and in the mixture with VitC as a function of the absorbed UV dose, using HPLC. Calculated from the obtained initial yields, the determined regeneration of PRG amounted to 52.7%, for TES to 58.6% and for E1 to 90.9%. The consumption of VitC was determined in the same way. The reported results concerning the regeneration of hormones by the transfer of electrons from an electron donor offer a new, promising method for the therapy with hormones. As a consequence of the regeneration of hormones, a decreased formation of carcinogenic metabolites is expected.

Compressed sensing electron tomography of needle-shaped biological specimens – Potential for improved reconstruction fidelity with reduced dose

Energy Technology Data Exchange (ETDEWEB)

Saghi, Zineb, E-mail: saghizineb@gmail.com [Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS (United Kingdom); Divitini, Giorgio [Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS (United Kingdom); Winter, Benjamin [Center for Nanoanalysis and Electron Microscopy (CENEM), Friedrich-Alexander-Universität Erlangen-Nürnberg, Cauerstraße 6, 91058 Erlangen (Germany); Leary, Rowan [Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS (United Kingdom); Spiecker, Erdmann [Center for Nanoanalysis and Electron Microscopy (CENEM), Friedrich-Alexander-Universität Erlangen-Nürnberg, Cauerstraße 6, 91058 Erlangen (Germany); Ducati, Caterina [Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS (United Kingdom); Midgley, Paul A., E-mail: pam33@cam.ac.uk [Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS (United Kingdom)

2016-01-15

Electron tomography is an invaluable method for 3D cellular imaging. The technique is, however, limited by the specimen geometry, with a loss of resolution due to a restricted tilt range, an increase in specimen thickness with tilt, and a resultant need for subjective and time-consuming manual segmentation. Here we show that 3D reconstructions of needle-shaped biological samples exhibit isotropic resolution, facilitating improved automated segmentation and feature detection. By using scanning transmission electron tomography, with small probe convergence angles, high spatial resolution is maintained over large depths of field and across the tilt range. Moreover, the application of compressed sensing methods to the needle data demonstrates how high fidelity reconstructions may be achieved with far fewer images (and thus greatly reduced dose) than needed by conventional methods. These findings open the door to high fidelity electron tomography over critically relevant length-scales, filling an important gap between existing 3D cellular imaging techniques. - Highlights: • On-axis electron tomography of a needle-shaped biological sample is presented. • A reconstruction with isotropic resolution is achieved. • Compressed sensing methods are compared to conventional reconstruction algorithms. • High fidelity reconstructions are achieved with greatly undersampled datasets.

Compressed sensing electron tomography of needle-shaped biological specimens – Potential for improved reconstruction fidelity with reduced dose

International Nuclear Information System (INIS)

Saghi, Zineb; Divitini, Giorgio; Winter, Benjamin; Leary, Rowan; Spiecker, Erdmann; Ducati, Caterina; Midgley, Paul A.

2016-01-01

Electron tomography is an invaluable method for 3D cellular imaging. The technique is, however, limited by the specimen geometry, with a loss of resolution due to a restricted tilt range, an increase in specimen thickness with tilt, and a resultant need for subjective and time-consuming manual segmentation. Here we show that 3D reconstructions of needle-shaped biological samples exhibit isotropic resolution, facilitating improved automated segmentation and feature detection. By using scanning transmission electron tomography, with small probe convergence angles, high spatial resolution is maintained over large depths of field and across the tilt range. Moreover, the application of compressed sensing methods to the needle data demonstrates how high fidelity reconstructions may be achieved with far fewer images (and thus greatly reduced dose) than needed by conventional methods. These findings open the door to high fidelity electron tomography over critically relevant length-scales, filling an important gap between existing 3D cellular imaging techniques. - Highlights: • On-axis electron tomography of a needle-shaped biological sample is presented. • A reconstruction with isotropic resolution is achieved. • Compressed sensing methods are compared to conventional reconstruction algorithms. • High fidelity reconstructions are achieved with greatly undersampled datasets.

Study on time of flight property of electron optical systems by differential algebraic method

International Nuclear Information System (INIS)

Cheng Min; Tang Tiantong; Yao Zhenhua

2002-01-01

Differential algebraic method is a powerful and promising technique in computer numerical analysis. When applied to nonlinear dynamics systems, the arbitrary high-order transfer properties of the systems can be computed directly with high precision. In this paper, the principle of differential algebra is applied to study on the time of flight (TOF) property of electron optical systems and their arbitrary order TOF transfer properties can be numerically calculated out. As an example, TOF transfer properties of a uniform magnetic sector field analyzer have been studied by differential algebraic method. Relative errors of the first-order and second-order TOF transfer coefficients of the magnetic sector field analyzer are of the order 10 -11 or smaller compared with the analytic solutions. It is proved that differential algebraic TOF method is of high accuracy and very helpful for high-order TOF transfer property analysis of electron optical systems. (author)

Predicting spiral wave patterns from cell properties in a model of biological self-organization.

Science.gov (United States)

Geberth, Daniel; Hütt, Marc-Thorsten

2008-09-01

In many biological systems, biological variability (i.e., systematic differences between the system components) can be expected to outrank statistical fluctuations in the shaping of self-organized patterns. In principle, the distribution of single-element properties should thus allow predicting features of such patterns. For a mathematical model of a paradigmatic and well-studied pattern formation process, spiral waves of cAMP signaling in colonies of the slime mold Dictyostelium discoideum, we explore this possibility and observe a pronounced anticorrelation between spiral waves and cell properties (namely, the firing rate) and particularly a clustering of spiral wave tips in regions devoid of spontaneously firing (pacemaker) cells. Furthermore, we observe local inhomogeneities in the distribution of spiral chiralities, again induced by the pacemaker distribution. We show that these findings can be explained by a simple geometrical model of spiral wave generation.

Electronic structure and optical properties of metal doped tetraphenylporphyrins

Science.gov (United States)

Shah, Esha V.; Roy, Debesh R.

2018-05-01

A density functional scrutiny on the structure, electronic and optical properties of metal doped tetraphenylporphyrins MTPP (M=Fe, Co, Ni) is performed. The structural stability of the molecules is evaluated based on the electronic parameters like HOMO-LUMO gap (HLG), chemical hardness (η) and binding energy of the central metal atom to the molecular frame etc. The computed UltraViolet-Visible (UV-Vis) optical absorption spectra for all the compounds are also compared. The molecular structures reported are the lowest energy configurations. The entire calculations are carried out with a widely reliable functional, viz. B3LYP with a popular basis set which includes a scaler relativistic effect, viz. LANL2DZ.

Structural and electronic properties of thallium compounds

International Nuclear Information System (INIS)

Paliwal, Neetu; Srivastava, Vipul

2016-01-01

The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a_0), bulk modulus (B_0), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

Structural and electronic properties of thallium compounds

Energy Technology Data Exchange (ETDEWEB)

Paliwal, Neetu, E-mail: neetumanish@gmail.com [Department of Physics, AISECT University Bhopal, 464993 (India); Srivastava, Vipul [Department of Engineering Physics, NRI Institute of Research & Technology, Raisen Road, Bhopal, 462021 (India)

2016-05-06

The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

Nonlinear and Nonsymmetric Single-Molecule Electronic Properties Towards Molecular Information Processing.

Science.gov (United States)

Tamaki, Takashi; Ogawa, Takuji

2017-09-05

This review highlights molecular design for nonlinear and nonsymmetric single-molecule electronic properties such as rectification, negative differential resistance, and switching, which are important components of future single-molecule information processing devices. Perspectives on integrated "molecular circuits" are also provided. Nonlinear and nonsymmetric single-molecule electronics can be designed by utilizing (1) asymmetric molecular cores, (2) asymmetric anchoring groups, (3) an asymmetric junction environment, and (4) asymmetric electrode materials. This review mainly focuses on the design of molecular cores.

Estimating biological elementary flux modes that decompose a flux distribution by the minimal branching property

DEFF Research Database (Denmark)

Chan, Siu Hung Joshua; Solem, Christian; Jensen, Peter Ruhdal

2014-01-01

biologically feasible EFMs by considering their graphical properties. A previous study on the transcriptional regulation of metabolic genes found that distinct branches at a branch point metabolite usually belong to distinct metabolic pathways. This suggests an intuitive property of biologically feasible EFMs......, i.e. minimal branching. RESULTS: We developed the concept of minimal branching EFM and derived the minimal branching decomposition (MBD) to decompose flux distributions. Testing in the core Escherichia coli metabolic network indicated that MBD can distinguish branches at branch points and greatly...... knowledge, which facilitates interpretation. Comparison of the methods applied to a complex flux distribution in Lactococcus lactis similarly showed the advantages of MBD. The minimal branching EFM concept underlying MBD should be useful in other applications....

Effects of electron irradiation in space environment on thermal and mechanical properties of carbon fiber/bismaleimide composite

International Nuclear Information System (INIS)

Yu, Qi; Chen, Ping; Gao, Yu; Ma, Keming; Lu, Chun; Xiong, Xuhai

2014-01-01

Highlights: •Electron irradiation decreased the storage modulus finally. •T g decreased first and then increased and finally decreased. •The thermal stability was reduced and then improved and finally decreased. •The changing trend of flexural strength and ILSS are consistent. -- Abstract: The effects of electron irradiation in simulated space environment on thermal and mechanical properties of high performance carbon fiber/bismaleimide composites were investigated. The dynamic mechanical properties of the composites exposed to different fluences of electron irradiation were evaluated by Dynamic mechanical analysis (DMA). Thermogravimetric analysis was applied to investigate the changes in thermal stability of the resin matrix after exposure to electron irradiation. The changes in mechanical properties of the composites were evaluated by flexural strength and interlaminar shear strength (ILSS). The results indicated that electron irradiation in high vacuum had an impact on thermal and mechanical properties of CF/BMI composites, which depends on irradiation fluence. At lower irradiation fluences less than 5 × 10 15 cm −2 , the dynamic storage modulus, cross-linking degree, thermal stability and mechanical properties that were determined by a competing effect between chain scission and cross-linking process, decreased firstly and then increased. While at higher fluences beyond 5 × 10 15 cm −2 , the chain scission process was dominant and thus led to the degradation in thermal and mechanical properties of the composites

Biological properties of purified recombinant HCV particles with an epitope-tagged envelope

Energy Technology Data Exchange (ETDEWEB)

Takahashi, Hitoshi; Akazawa, Daisuke [Department of Virology II, National Institute of Infectious Diseases, Tokyo (Japan); Toray Industries, Inc., Kanagawa (Japan); Kato, Takanobu; Date, Tomoko [Department of Virology II, National Institute of Infectious Diseases, Tokyo (Japan); Shirakura, Masayuki [Department of Virology II, National Institute of Infectious Diseases, Tokyo (Japan); Toray Industries, Inc., Kanagawa (Japan); Nakamura, Noriko; Mochizuki, Hidenori [Toray Industries, Inc., Kanagawa (Japan); Tanaka-Kaneko, Keiko; Sata, Tetsutaro [Department of Pathology, National Institute of Infectious Diseases, Tokyo (Japan); Tanaka, Yasuhito [Department of Clinical Molecular Informative Medicine, Nagoya City University Graduate School of Medicine, Nagoya (Japan); Mizokami, Masashi [Research Center for Hepatitis and Immunology, Kohnodai Hospital, International Medical Center of Japan, Chiba (Japan); Suzuki, Tetsuro [Department of Virology II, National Institute of Infectious Diseases, Tokyo (Japan); Wakita, Takaji, E-mail: wakita@nih.go.jp [Department of Virology II, National Institute of Infectious Diseases, Tokyo (Japan)

2010-05-14

To establish a simple system for purification of recombinant infectious hepatitis C virus (HCV) particles, we designed a chimeric J6/JFH-1 virus with a FLAG (FL)-epitope-tagged sequence at the N-terminal region of the E2 hypervariable region-1 (HVR1) gene (J6/JFH-1/1FL). We found that introduction of an adaptive mutation at the potential N-glycosylation site (E2N151K) leads to efficient production of the chimeric virus. This finding suggests the involvement of glycosylation at Asn within the envelope protein(s) in HCV morphogenesis. To further analyze the biological properties of the purified recombinant HCV particles, we developed a strategy for large-scale production and purification of recombinant J6/JFH-1/1FL/E2N151K. Infectious particles were purified from the culture medium of J6/JFH-1/1FL/E2N151K-infected Huh-7 cells using anti-FLAG affinity chromatography in combination with ultrafiltration. Electron microscopy of the purified particles using negative staining showed spherical particle structures with a diameter of 40-60 nm and spike-like projections. Purified HCV particle-immunization induced both an anti-E2 and an anti-FLAG antibody response in immunized mice. This strategy may contribute to future detailed analysis of HCV particle structure and to HCV vaccine development.

Biological properties of purified recombinant HCV particles with an epitope-tagged envelope

International Nuclear Information System (INIS)

Takahashi, Hitoshi; Akazawa, Daisuke; Kato, Takanobu; Date, Tomoko; Shirakura, Masayuki; Nakamura, Noriko; Mochizuki, Hidenori; Tanaka-Kaneko, Keiko; Sata, Tetsutaro; Tanaka, Yasuhito; Mizokami, Masashi; Suzuki, Tetsuro; Wakita, Takaji

2010-01-01

To establish a simple system for purification of recombinant infectious hepatitis C virus (HCV) particles, we designed a chimeric J6/JFH-1 virus with a FLAG (FL)-epitope-tagged sequence at the N-terminal region of the E2 hypervariable region-1 (HVR1) gene (J6/JFH-1/1FL). We found that introduction of an adaptive mutation at the potential N-glycosylation site (E2N151K) leads to efficient production of the chimeric virus. This finding suggests the involvement of glycosylation at Asn within the envelope protein(s) in HCV morphogenesis. To further analyze the biological properties of the purified recombinant HCV particles, we developed a strategy for large-scale production and purification of recombinant J6/JFH-1/1FL/E2N151K. Infectious particles were purified from the culture medium of J6/JFH-1/1FL/E2N151K-infected Huh-7 cells using anti-FLAG affinity chromatography in combination with ultrafiltration. Electron microscopy of the purified particles using negative staining showed spherical particle structures with a diameter of 40-60 nm and spike-like projections. Purified HCV particle-immunization induced both an anti-E2 and an anti-FLAG antibody response in immunized mice. This strategy may contribute to future detailed analysis of HCV particle structure and to HCV vaccine development.

Electronic and magnetic properties of TTF and TCNQ covered Co thin films

Energy Technology Data Exchange (ETDEWEB)

Geijn, Elmer van, E-mail: e.vangeijn@utwente.nl; Wang, Kai; Jong, Michel P. de [NanoElectronics Group, MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands)

2016-05-07

Interfacial effects like orbital hybridization and charge transfer strongly influence the transfer of spins from ferromagnetic metals to organic semiconductors and can lead to the formation of interfacial states with distinct magnetic properties. The changes in the electronic and magnetic properties of a thin Co film upon adsorption of a layer of either the molecular organic electron donor tetrathiafulvalene (TTF) or the acceptor tetracyanoquinodimethane (TCNQ) have been investigated by X-ray absorption spectroscopy and X-ray magnetic circular dichroism using synchrotron radiation. Clear differences between the spectra of the adsorbed molecules and the neutral molecules show the hybridization of the molecular orbitals with the Co interface. Deposition of both organic materials leads to a small increase of the ratio of the orbital magnetic moment to the spin magnetic moment of the Co atoms at the interface. The main effect of overlayer deposition is a modification of the magnetic hysteresis of the Co film: The TCNQ slightly reduces the coercivity of the Co, while the TTF increases the coercivity by a factor of ∼1.5. These complementary effects of either a molecular organic electron donor or acceptor on the interfacial properties of a metal ferromagnetic thin film are a promising result for the controlled modification of the magnetic structure of hybrid interfaces.

Electronic coupling through natural amino acids

Energy Technology Data Exchange (ETDEWEB)

Berstis, Laura; Beckham, Gregg T., E-mail: michael.crowley@nrel.gov, E-mail: gregg.beckham@nrel.gov; Crowley, Michael F., E-mail: michael.crowley@nrel.gov, E-mail: gregg.beckham@nrel.gov [National Renewable Energy Laboratory, National Bioenergy Center, 15013 Denver West Pkwy, Golden, Colorado 80401 (United States)

2015-12-14

Myriad scientific domains concern themselves with biological electron transfer (ET) events that span across vast scales of rate and efficiency through a remarkably fine-tuned integration of amino acid (AA) sequences, electronic structure, dynamics, and environment interactions. Within this intricate scheme, many questions persist as to how proteins modulate electron-tunneling properties. To help elucidate these principles, we develop a model set of peptides representing the common α-helix and β-strand motifs including all natural AAs within implicit protein-environment solvation. Using an effective Hamiltonian strategy with density functional theory, we characterize the electronic coupling through these peptides, furthermore considering side-chain dynamics. For both motifs, predictions consistently show that backbone-mediated electronic coupling is distinctly sensitive to AA type (aliphatic, polar, aromatic, negatively charged and positively charged), and to side-chain orientation. The unique properties of these residues may be employed to design activated, deactivated, or switch-like superexchange pathways. Electronic structure calculations and Green’s function analyses indicate that localized shifts in the electron density along the peptide play a role in modulating these pathways, and further substantiate the experimentally observed behavior of proline residues as superbridges. The distinct sensitivities of tunneling pathways to sequence and conformation revealed in this electronic coupling database help improve our fundamental understanding of the broad diversity of ET reactivity and provide guiding principles for peptide design.

Communication: Electronic and transport properties of molecular junctions under a finite bias: A dual mean field approach

International Nuclear Information System (INIS)

Liu, Shuanglong; Feng, Yuan Ping; Zhang, Chun

2013-01-01

We show that when a molecular junction is under an external bias, its properties cannot be uniquely determined by the total electron density in the same manner as the density functional theory for ground state properties. In order to correctly incorporate bias-induced nonequilibrium effects, we present a dual mean field (DMF) approach. The key idea is that the total electron density together with the density of current-carrying electrons are sufficient to determine the properties of the system. Two mean fields, one for current-carrying electrons and the other one for equilibrium electrons can then be derived. Calculations for a graphene nanoribbon junction show that compared with the commonly used ab initio transport theory, the DMF approach could significantly reduce the electric current at low biases due to the non-equilibrium corrections to the mean field potential in the scattering region

Structure and properties of the tool steel after electron beam treatment and following tempering

International Nuclear Information System (INIS)

Kozyr', I.G.; Borodin, R.V.; Voropaev, A.V.; Potapov, V.G.

1998-01-01

The possibility of changing the surface structure of chromium tool steel has been considered. The given properties were reached through the surface remelting by electron beam with following tempering of strengthened layer. The found distinguished zones with different structure and properties are formed as the result of this treatment. It is shown that for hipereutectoid steel the thermal furnace annealing at 300 deg C is necessary for strengthened surface layer forming after electron beam remelting. The same result can be had by means of short-term heating with electronic beam up to higher temperatures, but is not higher A 1 . The evaluation of temperature fields was carried out by numerical solution of nonstationary heat conductivity equation

Electronic and Spectral Properties of RRhSn (R = Gd, Tb) Intermetallic Compounds

Science.gov (United States)

Knyazev, Yu. V.; Lukoyanov, A. V.; Kuz'min, Yu. I.; Gupta, S.; Suresh, K. G.

2018-02-01

The investigations of electronic structure and optical properties of GdRhSn and TbRhSn were carried out. The calculations of band spectrum, taking into account the spin polarization, were performed in a local electron density approximation with a correction for strong correlation effects in 4f shell of rare earth metal (LSDA + U method). The optical studies were done by ellipsometry in a wide range of wavelengths, and the set of spectral and electronic characteristics was determined. It was shown that optical absorption in a region of interband transitions has a satisfactory explanation within a scope of calculations of density of electronic states carried out.

Engineered Proteins: Redox Properties and Their Applications

Science.gov (United States)

Prabhulkar, Shradha; Tian, Hui; Wang, Xiaotang; Zhu, Jun-Jie

2012-01-01

Abstract Oxidoreductases and metalloproteins, representing more than one third of all known proteins, serve as significant catalysts for numerous biological processes that involve electron transfers such as photosynthesis, respiration, metabolism, and molecular signaling. The functional properties of the oxidoreductases/metalloproteins are determined by the nature of their redox centers. Protein engineering is a powerful approach that is used to incorporate biological and abiological redox cofactors as well as novel enzymes and redox proteins with predictable structures and desirable functions for important biological and chemical applications. The methods of protein engineering, mainly rational design, directed evolution, protein surface modifications, and domain shuffling, have allowed the creation and study of a number of redox proteins. This review presents a selection of engineered redox proteins achieved through these methods, resulting in a manipulation in redox potentials, an increase in electron-transfer efficiency, and an expansion of native proteins by de novo design. Such engineered/modified redox proteins with desired properties have led to a broad spectrum of practical applications, ranging from biosensors, biofuel cells, to pharmaceuticals and hybrid catalysis. Glucose biosensors are one of the most successful products in enzyme electrochemistry, with reconstituted glucose oxidase achieving effective electrical communication with the sensor electrode; direct electron-transfer-type biofuel cells are developed to avoid thermodynamic loss and mediator leakage; and fusion proteins of P450s and redox partners make the biocatalytic generation of drug metabolites possible. In summary, this review includes the properties and applications of the engineered redox proteins as well as their significance and great potential in the exploration of bioelectrochemical sensing devices. Antioxid. Redox Signal. 17, 1796–1822. PMID:22435347

The Effects of Heteroatom Adsorption on the Electronic Properties of Phosphorene

Directory of Open Access Journals (Sweden)

Mengyao Sun

2017-01-01

Full Text Available A new 2D material, phosphorene, has several remarkable advantages; various superiorities make phosphorene a research hotspot. This paper provides comprehensive information about the structure and electronic and magnetic properties of phosphorene adsorbed with atoms, including alkali and alkaline-earth metal atoms, nonmetallic atoms, noble metal atoms, and transition-metal atoms. Phosphorene adsorbed with alkali and alkaline-earth metal atoms, such as Li and Na adatoms, becomes an n-type semiconductor, while phosphorene adsorbed with Be and Mg atoms becomes a p-type semiconductor. In view of nonmetallic adatoms (B, C, N, and O, the B adatom decorated phosphorene becomes metallic, the band gap of phosphorene adsorbed with C adatom decreases, and the phosphorene is p-type with N adatom, while the electronic property of O adatom adsorption case is affected slightly. Regarding noble metal adatoms adsorption condition, the Ag adatom makes phosphorene a n-type semiconductor, the Au adatom induces phosphorene to have a magnetism of 1 μB, and the electronic property of phosphorene is changed by adsorbing with Pt adatom. Among transition-metal adatoms, such as Fe, Ni, Co, Cu, and Zn adatoms, the band gap is reduced when Fe/Ni adatom adheres to the surface of phosphorene, The Co adsorbed phosphorene turns into a polar-gapless semiconductor and phosphorene is proved to be n-type with Cu adatom, but it is testified that the Zn atom is not suitable to adsorb on the phosphorene.

Electronic property measurements for piezoelectric ceramics. Technical notes

International Nuclear Information System (INIS)

Cain, M.; Stewart, M.; Gee, M.

1998-01-01

A series of measurement notes are presented, with emphasis placed on the technical nature of the testing methodology, for the determination of key electronic properties for piezoelectric ceramic materials that are used as sensors and actuators. The report is segmented into 'sections' that may be read independently from the rest of the report. The following measurement issues are discussed: Polarisation/Electric field (PE) loop measurements including a discussion of commercial and an in-house constructed system that measures PE loops; Dielectric measurements at low and high stress application, including some thermal and stress dependency modelling of piezo materials properties, developed at NPL; Strain measurement techniques developed at CMMT; Charge measurement techniques suitable for PE loop and other data acquisition; PE loop measurement and software analysis developed at CMMT and Manchester University. The primary objective of this report is to provide a framework on which the remainder of the testing procedures are to be developed for measurements of piezoelectric properties at high stress and stress rate. These procedures will be the subject of a future publication. (author)

Electronic and magnetic properties of BNC nanoribbons: a detailed computational study

International Nuclear Information System (INIS)

Basheer, Ershaad Ahamed; Parida, Prakash; Pati, Swapan K

2011-01-01

Using density functional theory (DFT), we perform a systematic study of the electronic structure of zigzag edge BNC nanoribbons, which have an equal number of boron, carbon and nitrogen atoms. We study two nanoribbon structures. One of them is terminated by carbon and nitrogen atoms on opposite edges, whereas the other is terminated by carbon and boron atoms on opposite edges. We explore the effect of passivation of the edge atoms on the electronic and magnetic properties of the nanoribbons. We also evaluate the changes in these effects brought about by varying the width of the nanoribbons. Our results show that, for ribbons of small width, the ones with a boron edge show semiconducting behaviour regardless of the nature of edge passivation, whereas nitrogen-edged nanoribbons display a range of conduction properties including half-metallic, metallic and semiconducting properties depending on the nature of edge passivation. On the other hand, ribbons of larger width show metallic behaviour. We also study the effect of external electric fields on the band structure of both boron-edged and nitrogen-edged nanoribbons and the trends in these effects with varying width. We find that both boron- and nitrogen-edged nanoribbons retain their zero-field conduction properties even in the presence of an electric field directed from the boron/nitrogen edge to the carbon edge. Our transport study of hydrogen-passivated carbon- and nitrogen-edged zigzag BNC nanoribbons reveals strong spin-filter properties.

Transmission microscopy of unmodified biological materials: comparative radiation dosages with electrons and ultrasoft X-ray photons

International Nuclear Information System (INIS)

Sayre, D.; Feder, R.; Spiller, E.; Kirz, J.; Kim, D.M.

1977-01-01

The minimum radiation dosage in a specimen consistent with transmission microscopy at resolution d and specimen thickness t is calculated for model specimens resembling biological materials in their natural state. The calculations cover 10 4 -10 7 eV electrons and 1.3-90 A photons in a number of microscopy modes. The results indicate that over a considerable part of the (t,d)-plane transmission microscopy on such specimens can be carried out at lower dosage with photons than with electrons. Estimates of the maximum resolutions obtainable with electrons and photons, consistent with structural survival of the specimen, are obtained, as are data on optimal operating conditions for microscopy with the two particles

Novel spin-electronic properties of BC{sub 7} sheets induced by strain

Energy Technology Data Exchange (ETDEWEB)

Xu, Lei; Dai, ZhenHong, E-mail: zhdai@ytu.edu.cn; Sui, PengFei; Sun, YuMing; Wang, WeiTian [Computational Physics Laboratory, Institute of Opto-Electronic Information Science and Technology, Yantai University, Yantai 264005 (China)

2014-11-01

Based on first-principles calculations, the authors have investigated the electronic and magnetic properties of BC{sub 7} sheets with different planar strains. It is found that metal–semiconductor transition appears at the biaxial strain of 15.5%, and the sheets are characteristic of spin-polarized semiconductor with a zero band-gap. The band-gap rapidly increases with strain, and reaches a maximum value of 0.60 eV at the strain of 20%. Subsequently, the band-gap decreases until the strain reaches up to 22% and shows a semiconductor-half metal transformation. It will further present metal properties until the strain is up to the maximum value of 35%. The magnetic moments also have some changes induced by biaxial strain. The numerical analysis shows that the two-dimensional distortions have great influences on the magnetic moments. The novel spin-electronic properties make BC{sub 7} sheets have potential applications in future spintronic nanodevices.

Substituent effects on geometric and electronic properties of iron tetraphenylporphyrin: a DFT investigation.

Science.gov (United States)

Wei, Lu; She, Yuanbin; Yu, Yanmin; Yao, Xiaoqian; Zhang, Suojiang

2012-06-01

To investigate the effects of the substituents, substituent positions and axial chloride ligand on the geometric and electronic properties of the iron tetraphenylporphyrin (FeTPP), a series of the substituented iron tetraphenylporphyrins and their chlorides, FeT(o/p-R)PP and FeT(o/p-R)PPCl (R = -H, -Cl, -NO(2), -OH, -OCH(3)), were systematically calculated without any symmetry constraint by using DFT method. For geometric structure, the substituent position and axial Cl ligand change the configuration of the iron porphyrin obviously. The ortho-substituents prefer making the phenyls perpendicular to the porphyrin ring; the axial chloride draws the central Fe ion ~0.500 Å out of the porphyrin plane toward the ligand. With regard to electronic properties, it is found that E(LUMO) could be related to the catalytic activity. The electron-withdrawing group always lowers the energies of both frontier orbitals, while the electron-donating one heightens them simultaneously, but they affect the E(HOMO) and E(LUMO) in the same sequence, -NO(2) < -Cl < -H < -OH < -OCH(3). The substituent effects on the central Fe ion were explored by calculating NBO charge distribution, spin density and natural electron configuration.

Ab initio calculation of the electronic and optical properties of solid pentacene

International Nuclear Information System (INIS)

Tiago, Murilo L.; Northrup, John E.; Louie, Steve G.

2002-01-01

The optical and electronic properties of crystalline pentacene are studied, using a first-principles Green's-function approach. The quasiparticle energies are calculated within the GW approximation and the electron-hole excitations are computed by solving the Bethe-Salpeter equation. We investigate the role of polymorphism on the electronic energy gap and linear optical spectrum by studying two different crystalline phases: the solution-phase structure and the vapor-phase structure. charge-transfer excitons are found to dominate the optical spectrum. Excitons with sizable binding energies are predicted for both phases

Electronic, mechanical and dielectric properties of silicane under tensile strain

International Nuclear Information System (INIS)

Jamdagni, Pooja; Sharma, Munish; Ahluwalia, P. K.; Kumar, Ashok; Thakur, Anil

2015-01-01

The electronic, mechanical and dielectric properties of fully hydrogenated silicene i.e. silicane in stable configuration are studied by means of density functional theory based calculations. The band gap of silicane monolayer can be flexibly reduced to zero when subjected to bi-axial tensile strain, leading to semi-conducting to metallic transition, whereas the static dielectric constant for in-plane polarization increases monotonically with increasing strain. Also the EEL function show the red shift in resonance peak with tensile strain. Our results offer useful insight for the application of silicane monolayer in nano-optical and electronics devices