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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Fedorov A. S., Serzhantova M. V., Kuzubov A. A.
Заглавие : Analysis of hydrogen adsorption in the bulk and on the surface of magnesium nanoparticles
Коллективы :
Место публикации : J. Exp. Theor. Phys.: MAIK NAUKA/INTERPERIODICA/SPRINGER, 2008. - Vol. 107, Is. 1. - P126-132. - ISSN 1063-7761, DOI 10.1134/S1063776108070121
Примечания : Cited References: 15. - This study was supported financially by the Russian Foundation for Basic Research ( project no. 06-02-16132). The authors are also grateful to the Institute of Computer Modeling of the Siberian Branch of the Russian Academy of Science for providing a cluster computer on which all quantum-chemistry calculations were performed.
Предметные рубрики: MOLECULAR-DYNAMICS
TRANSITION
METALS
Ключевые слова (''Своб.индексиров.''): adsorption--gas adsorption--hydrogen--light metals--magnesium--nonmetals--hydrogen adsorption--magnesium hydrides--magnesium printing plates
Аннотация: The stability of magnesium hydride (MgH (x) ) nanoparticles (x = 0.5,...,2) is investigated using ab initio calculations. It is shown that for a nanoparticle diameter of D similar to 5 nm, the internal pressure becomes lower than 3 kbar; for this reason, the structure of hydride nanoparticles coincides with the structure of this hydride in crystalline form. It is found that the phase of partly saturated MgH (x) hydrides (x 2) must decompose into the phase of pure hcp magnesium and the alpha phase of MgH(2). The frequencies of jumps of hydrogen atoms within the hcp phase of magnesium and in the alpha phase of MgH(2) are calculated; it is shown that slow diffusion of hydrogen in magnesium is due to the large height of potential barriers for motion of hydrogen within MgH(2). To attain high diffusion rates, the structures of Mg(53)Sc and Mg(53)Ti crystals and their hydrides are calculated. It is found that the frequency of jumps of H atoms in Mg(53)ScH(108) near the Sc atoms does not noticeably change as compared to the frequency of jumps in the alpha phase of MgH(2), while the frequency of jumps in Mg(53)TiH(108) near Ti atoms is higher by approximately a factor of 2.5 x 10(6). This means that diffusion in manganese hydride with small admixtures of titanium atoms must be considerably eased. Chemical dissociation of hydrogen molecules on the (0001) surface of hcp magnesium, on the given surface with adjoined individual Ti atoms, and on the surface of a one-layer titanium cluster on the given surface of magnesium is investigated. It is found that dissociation of hydrogen at solitary titanium atoms, as well as on the surface of a Ti cluster, is facilitated to a considerable extent as compared to pure magnesium. This should also sharply increase the hydrogen adsorption rate in magnesium nanoparticles.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Avramov P. V., Fedorov D. G., Sorokin P. B., Chernozatonskii L. A., Ovchinnikov S. G.
Заглавие : Quantum dots embedded into silicon nanowires effectively partition electron confinement
Коллективы :
Место публикации : J. Appl. Phys.: AMER INST PHYSICS, 2008. - Vol. 104, Is. 5. - Ст.54305. - ISSN 0021-8979, DOI 10.1063/1.2973464
Примечания : Cited References: 22. - This work was, in part, partially supported by a Core Research for Evolutional Science and Technology (CREST) grant in the area of high performance computing for multi-scale and multiphysics phenomena from the Japan Science and Technology Agency (JST) as well as by the Russian Fund of Basic Researches (Grant No. 05-02-17443) (L.A.C.). One of the authors (P.V.A.) acknowledges the encouragement of Dr. Keiji Morokuma, Research Leader at Fukui Institute. The geometry of all presented structures was visualized by ChemCraft software. SUP23/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.
Предметные рубрики: OPTICAL-PROPERTIES
POROUS SILICON
WIRES
PREDICTION
GROWTH
Ключевые слова (''Своб.индексиров.''): electric currents--electric wire--electronic states--electronic structure--nanostructured materials--nanostructures--nanowires--nonmetals--optical waveguides--plasma confinement--quantum confinement--quantum electronics--semiconducting silicon compounds--silicon--electronic state--band gaps--electron confinements--electronic-structure calculations--embedded structures--quantum confinement effect--quantum dots--semi-empirical methods--silicon nanowires--silicon quantum dots--semiconductor quantum dots
Аннотация: Motivated by the experimental discovery of branched silicon nanowires, we performed theoretical electronic structure calculations of icosahedral silicon quantum dots embedded into pentagonal silicon nanowires. Using the semiempirical method, we studied the quantum confinement effect in the fully optimized embedded structures. It was found that (a) the band gaps of the embedded structures are closely related to the linear sizes of the longest constituting part rather than to the total linear dimension and (b) the discovered atypical quantum confinement with a plateau and a maximum can be attributed to the substantial interactions of near Fermi level electronic states of the quantum dots and nanowire segments. (c) 2008 American Institute of Physics.
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