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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov D.G., Kitaura K., Avramov P. V., Jensen J.H.
Заглавие : Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method
Место публикации : Chem. Phys. Lett. - 2009. - Vol. 477, Is. 1-3. - P.169-175. - JUL 28. - ISSN 0009-2614, DOI 10.1016/j.cplett.2009.06.072
Примечания : Cited Reference Count: 49. - Гранты: We thank Professor M. Suenaga of Kyushu University for continuing his development of the modeling software FACIO and its FMO interface. D. G. F. and K. K. were supported by the a Grant-in- Aid for Scientific Research (JSPS, Japan) and the Next Generation SuperComputing Project, Nanoscience Program (MEXT, Japan). J.H.J. was supported by a Skou Fellowship from the Danish Research Agency (Forskningsradet for Natur og Univers).Финансирующая организация: JSPS, Japan; Next Generation SuperComputing Project; MEXT, Japan; Danish Research Agency
Предметные рубрики: DENSITY-FUNCTIONAL THEORY
GEOMETRY OPTIMIZATIONS
SEMICONDUCTOR NANOWIRES
SILICON NANOWIRES
METHOD FMO
ENERGY
SURFACES
RECONSTRUCTION
CHEMISTRY
PROTEINS
Ключевые слова (''Своб.индексиров.''): energy gradients--fragment molecular orbital methods--future applications--geometry optimization--numerical criteria--silicon nanowires--molecular modeling--molecular orbitals
Аннотация: We have developed and implemented the analytic energy gradient for the bond detachment scheme in the fragment molecular orbital method (FMO) suitable to describe solids, and applied it to the geometry optimization of a silicon nanowire at several levels of theory. In addition, we have examined in detail the effects of the particular choice of the fragmentation upon the accuracy and introduced a number of numerical criteria to characterize the errors. The established route is expected to provide guidance for future applications of FMO to surfaces, solids and nanosystems. (C) 2009 Elsevier B. V. All rights reserved.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Demin V. A., Sorokin P. B., Avramov P. V., Chernozatonskii L. A.
Заглавие : Atomic structure and electronic properties of beta-phase silicon nanowires
Коллективы : "Trends in Nanomechanics and Nanoengineering", workshop, Сибирский федеральный университет, Институт физики им. Л.В. Киренского Сибирского отделения РАН
Место публикации : Workshop "Trends in Nanomechanics and Nanoengineering" : book of abstracts/ предс. сем. K. S. Aleksandrov ; зам. предс. сем.: G. S. Patrin, S. G. Ovchinnikov ; чл. лок. ком.: N. N. Kosyrev, A. S. Fedorov [et al]. - 2009. - P.36
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Minami S., Morokuma K., Irle S., Chernozatonskii L.A.
Заглавие : Atomic Structure and Energetic Stability of Complex Chiral Silicon Nanowires
Место публикации : J. Phys. Chem. C. - 2010. - Vol. 114, Is. 35. - P.14692-14696. - SEP 9. - ISSN 1932-7447, DOI 10.1021/jp1016399
Примечания : Cited Reference Count: 36. - Гранты: This work was supported by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japan Science and Technology Agency (JST) and a collaborative RFBR-JSPS grant No. 09-02-92107-Phi. S.I. also acknowledges support by the Program for Improvement of Research Environment for Young Researchers from Special Coordination Funds for Promoting Science and Technology (SCF) commissioned by the Ministry of Education, Culture, Sports, Science, and Technology (MEXT) of Japan. L.Ch. acknowledges support by the Presidium of Russian Academy of Sciences (Program No. 27).Финансирующая организация: CREST (Core Research for Evolutional Science and Technology); Japan Science and Technology Agency (JST); RFBR-JSPS [09-02-92107]; Special Coordination Funds for Promoting Science and Technology (SCF); Presidium of Russian Academy of Sciences [27]
Предметные рубрики: DENSITY-FUNCTIONAL METHODS
GROWTH
EXCHANGE
NANOHELICES
NANOSPRINGS
Ключевые слова (''Своб.индексиров.''): ab initio--atomic structure--chiral complexes--consecutive shifts--dft method--energetic stability--homo-lumo gaps--metastable structures--potential barriers--si atoms--silicon nanowires--unit cell parameters--atoms--chirality--electronic structure--enantiomers--metastable phases--nanowires--stereochemistry--wire--crystal atomic structure
Аннотация: Atomic and electronic structure and energetic stability of newly proposed pentagonal and hexagonal chiral complex silicon nanowires (NWs) composed of five or six (I 10) oriented crystalline fragments were studied using the ab initio DFT method. The chirality of the wires was caused by consecutive shifts of each fragment by 1/5 or 1/6 of the wire unit cell parameter and rotations of 4 degrees and 3.3 degrees for achiral pentagonal or hexagonal wires, respectively. Chirality causes the HOMO-LUMO gap to reduce by 0.1 eV. Chiral silicon nanowires are found to be metastable structures with a 4,5 (kcal/mol)/Si atom potential barrier for reversible chiral achiral transformation.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sorokin P. B., Ovchinnikov S. G., Avramov P. V., Chernozatonskii L.A., Fedorov D.G.
Заглавие : Atypical quantum confinement effect in silicon nanowires
Место публикации : J. Phys. Chem. A. - WASHINGTON: AMER CHEMICAL SOC, 2008. - Vol. 112, Is. 40. - С. 9955-9964. - OCT 9. - ISSN 1089-5639, DOI 10.1021/jp805069b
Примечания : Cited Reference Count: 25. - Гранты: This work was in part partially supported by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japan Science and Technology Agency (JST) as well as by Russian Fund of Basic Researches (grant 08-02-01096) (L.A.C.). P.V.A. acknowledges the encouragement of Dr. Keiji Morokuma, Research Leader at Fukui Institute for Fundamental Chemistry. The geometry of all presented structures was visualized by ChemCraft software.SUP25/SUP L.A.C. acknowledges I. V. Stankevich for help and fruitful discussions. P.B.S. is grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for access to a cluster computer for quantum-chemical calculations.Финансирующая организация: Japan Science and Technology Agency (JST); Russian Fund of Basic Researches [08-02-01096]
Предметные рубрики: ELECTRONIC-STRUCTURE
OPTICAL-PROPERTIES
SI
DENSITY
WIRES
EXCHANGE
ATOMS
DOTS
Ключевые слова (''Своб.индексиров.''): electric wire--energy gap--gallium alloys--mathematical models--nanostructured materials--nanostructures--nanowires--quantum confinement--quantum electronics--semiconductor quantum dots--silicon--ami methods--band gaps--blue shifts--dinger equations--linear junctions--monotonic decreases--quantum confinement effects--quantum dots--semiempirical--silicon nanowires--system sizes--theoretical models--nanocrystalline silicon--nanowire--quantum dot--silicon--article--chemistry--electron--quantum theory--electrons--nanowires--quantum dots--quantum theory--silicon
Аннотация: The quantum confinement effect (QCE) of linear junctions of silicon icosahedral quantum dots (IQD) and pentagonal nanowires (PNW) was studied using DFT and semiempirical AM1 methods. The formation of complex IQD/PNW structures leads to the localization of the HOMO and LUMO on different parts of the system and to a pronounced blue shift of the band gap; the typical QCE with a monotonic decrease of the band gap upon the system size breaks down. A simple one-electron one-dimensional Schrodinger equation model is proposed for the description and explanation of the unconventional quantum confinement behavior of silicon IQD/PNW systems. On the basis of the theoretical models, the experimentally discovered deviations from the typical QCE for nanocrystalline silicon are explained.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Sorokin P. B., Fedorov A. S., Fedorov D. G., Maeda Y.
Заглавие : Band-gap unification of partially Si-substituted single-wall carbon nanotubes
Место публикации : Phys. Rev. B: AMER PHYSICAL SOC, 2006. - Vol. 74, Is. 24. - Ст.245417. - ISSN 1098-0121, DOI 10.1103/PhysRevB.74.245417
Примечания : Cited References: 72
Предметные рубрики: SILICON-CARBIDE NANOTUBES
DENSITY-FUNCTIONAL THEORY
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
ELECTRONIC-STRUCTURE
AB-INITIO
NANORODS
EXCITATIONS
TRANSITION
NANOWIRES
Аннотация: The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the local-density approximation (LDA) plane wave band structure calculations. Consecutive substitution of carbon atoms by Si leads to a gap opening in the energetic spectrum of the metallic (8,8) SWCNT with approximately quadratic dependence of the band gap upon the Si concentration. The same substitution for the semiconductor (10,0) single wall carbon nanotubes (SWCNT) results in a band gap minimum (0.27 eV) at similar to 25% of Si concentration. In the Si concentration region of 12-18 %, both types of nanotubes have less than 0.5 eV direct band gaps at the Gamma-Gamma point. The calculation of the chiral (8,2) SWSi0.15C0.85NT system gives a similar (0.6 eV) direct band gap. The regular distribution of Si atoms in the atomic lattice is by similar to 0.1 eV/atom energetically preferable in comparison with a random distribution. Time dependent density functional theory (DFT) calculations showed that the silicon substitution sufficiently increases (roughly by one order of magnitude) the total probability of optical transitions in the near infrared region, which is caused by the opening of the direct band gap in metallic SWCNTs, the unification of the nature and energy of the band gaps of all SWCNT species, the large values of Si3p parallel to r parallel to Si3s radial integrals and participation of Si3d states in chemical bonding in both valence and conductance bands.
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Вид документа : Статья из сборника (однотомник)
Шифр издания :
Автор(ы) : Sorokin P.B., Avramov P.V., Demin V.A., Chernozatonskii L.A.
Заглавие : Beta-phase silicon nanowires: structure and properties
Коллективы : "Fullerenes and Atomic Clusters", Biennial International Workshop
Место публикации : 9th Biennial International Workshop "Fullerenes and Atomic Clusters" (IWFAC 2009): July 6-10, 2009, St Petersburg, Russia : abstracts. - 2009. - Ст.P4.4. - С. 99
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Yoo E., Samardak A. Y., Jeon Y. S., Samardak A. S., Ognev A. V., Komogortsev S. V., Kim Y. K.
Заглавие : Composition-driven crystal structure transformation and magnetic properties of electrodeposited Co–W alloy nanowires
Место публикации : J. Alloys Compd. - 2020. - Vol. 843. - Ст.155902. - ISSN 09258388 (ISSN), DOI 10.1016/j.jallcom.2020.155902
Примечания : Cited References: 48. - This study was supported by the Samsung Research Funding & Incubation Center of Samsung Electronics under Project Number SRFC-TA1703-06, and by the Russian Ministry of Science and Higher Education under the state task (0657 -2020-0013), by Act 211 of the Government of the Russian Federation (02.A03.21.0011).
Аннотация: The cobalt (Co)–tungsten (W) alloys exhibit unique combinations of mechanical and magnetic properties, biocompatibility, resistance against corrosion, wear, and high-temperature, which makes them desirable materials for various practical applications. A nanoporous template with incorporated Co–W alloy nanowires is a soft magnetic composite, whose dielectric and magnetic properties can be tuned through the host material, pore distribution and size, Co–W composition and crystal structure, and geometry of the nanowires. Here, we report the composition-dependent structural and magnetic properties of Co–W alloy nanowires embedded in alumina templates by electrodeposition. The addition of W transforms cobalt from the crystalline hexagonal-close-packed (hcp) Co to a mixed nanocrystalline/amorphous-like Co(W) solid solution with ferromagnetic behavior and composition similar to that of the weakly magnetic Co3W compound. The combination of the approach to magnetic saturation, anisotropy field distribution method, micromagnetic simulations, and first-order reversal curve diagram identification method elucidates the structure-driven magnetization reversal processes in both individual nanowires and magnetostatically coupled array as a whole.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Gokhfeld D. M.
Заглавие : Computation of current-voltage characteristics of the SNS junctions
Место публикации : Physica C: ELSEVIER SCIENCE BV, 2007. - Vol. 460: 8th International Conference on Materials and Mechanisms of Superconductivity and High Temperature Superconductors (JUL 09-14, 2006, Dresden, GERMANY). - P807-808. - ISSN 0921-4534, DOI 10.1016/j.physc.2007.04.078
Примечания : Cited References: 8
Предметные рубрики: WEAK LINKS
Ключевые слова (''Своб.индексиров.''): weak link--andreev scattering--subharmonic gap structure--andreev scattering--subharmonic gap structure--weak link--current voltage characteristics--nanowires--reflection--thermal effects--andreev scattering--microbridges--subharmonic gap structure--weak links--josephson junction devices
Аннотация: Simplified model for current-voltage characteristics of weak links (superconductor - normal metal - superconductor junctions, micro-bridges, superconducting nanowires) is suggested. It is based on approach which considers Andreev reflections as responsible for the transfer of dissipative current through the metallic Josephson junction. The current-voltage characteristics of tin microbridges at different temperatures were computed. (c) 2007 Elsevier B.V. All rights reserved.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Samardak A. S., Nasirpouri F., Nadi M., Sukovatitsina E. V., Ognev A. V., Chebotkevich L. A., Komogortsev S. V.
Заглавие : Conversion of magnetic anisotropy in electrodeposited Co-Ni alloy nanowires
Коллективы : Russian Ministry of Education and Science, Far Eastern Federal University, Iranian Nanotechnology Initiative Council
Место публикации : J. Magn. Magn. Mater.: ELSEVIER SCIENCE BV, 2015. - Vol. 383. - P.94-99. - ISSN 0304, DOI 10.1010/j.jmmm.2014.10.047. - ISSN 18734766(eISSN)
Примечания : Cited References:24. - This work was supported in part by the Russian Ministry of Education and Science and Far Eastern Federal University. M.N acknowledges the student financial support of Iranian Nanotechnology Initiative Council.
Предметные рубрики: COBALT NANOWIRES
ARRAYS
Ключевые слова (''Своб.индексиров.''): coercive force--magnetic anisotropy--magnetic hysteresis--binary alloy--nanowires--alumina template--electrodeposition
Аннотация: In this paper, the influence of alternating current (ac) electrodeposition frequency and waveform is reported on chemical composition, microstructure and consequently magnetic properties of Co-Ni binary alloy nanowire arrays embedded in an alumina template. For sinusoidal and square electrodeposition waveforms the easy axis of magnetization rotates from being parallel to perpendicular orientation to nanowire long axis as the deposition frequency increases from 200 to 800 Hz. The reason for the drastic change of magnetic anisotropy in nanowires is attributed to the increase of cobalt content and the crystal structure phase transformation from fcc-hcp mixture at high Ni content to imp at high Co content. We explain the conversion of magnetic behavior of nanowire arrays in terms of a competition between the shape and magnetocrystalline anisotropies. (C) 2014 Elsevier B.V. All rights reserved.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Voronin A. S., Fadeev Y. V., Govorun I. V., Podshivalov I. V., Simunin M. M., Tambasov I. A., Karpova D. V., Smolyarova T. E., Lukyanenko A. V., Karacharov A. A., Nemtsev I. V., Khartov S. V.
Заглавие : Cu-Ag and Ni-Ag meshes based on cracked template as efficient transparent electromagnetic shielding coating with excellent mechanical performance
Коллективы : Russian Foundation for Basic Research projectRussian Foundation for Basic Research (RFBR) [18-38-00852]; Russian FederationRussian Federation [SP-2235.2019.1]
Место публикации : J. Mater. Sci. - 2021. - Vol. 56. Is. 26. - P.14741-14762. - ISSN 0022-2461, DOI 10.1007/s10853-021-06206-4. - ISSN 1573-4803(eISSN)
Примечания : Cited References: 79. - This work was supported by Russian Foundation for Basic Research project «mol_a» № 18-38-00852 and a scholarship from the President of the Russian Federation SP-2235.2019.1. The sputtering Ag seed mesh and physicochemical analysis of materials was carried out on the equipment of Krasnoyarsk Regional Center of Research Equipment of Federal Research Center «Krasnoyarsk Science Center SB RAS»
Предметные рубрики: COPPER NANOWIRES
METALLIC MESH
PLASTIC SUBSTRATE
ELECTRODES
FILMS
Аннотация: Nowadays, the technical advances call for efficient electromagnetic interference (EMI) shielding of transparent devices which may be subject to data theft. We developed Cu–Ag and Ni–Ag meshes on flexible PET substrate for highly efficiency transparent EMI shielding coating. Cu–Ag and Ni–Ag meshes obtained with galvanic deposition of copper and nickel on thin Ag seed mesh which was made by cracked template method. Coefficients S11, S21 and shielding efficiency (SE) were measured for Cu–Ag and Ni–Ag meshes in X-band (8–12 GHz) and K-band (18–26.5 GHz). 90 s copper deposition increase SE from 23.2 to 43.7 dB at 8 GHz with a transparency of 82.2% and a sheet resistance of 0.25 Ω/sq. The achieved maximum SE was 47.6 dB for Cu–Ag mesh with 67.8% transparency and 41.1 dB for Ni–Ag mesh with 77.8% transparency. Cu–Ag and Ni–Ag meshes have high bending and long-term stability. Minimum bend radius is lower than 100 µm. This effect allows to produce different forms of transparent shielding objects, for example, origami method. Our coatings are the leading among all literary solutions in three-dimensional coordinates: of sheet resistance–optical transmittance–cost of produced.
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