Zobrazeno 1 - 10
of 104
pro vyhledávání: '"V.G. Zavodinsky"'
Publikováno v:
Oriental Journal of Physical Sciences. 3:46-52
The density functional pseudopotential simulation was carried out to study dissociation of the H2O molecule on the TiO2 anatase surface (pure and W doped). Formation and desorption of the OH groups were studied, and it was shown that the adding of tu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d8f82dd6957e7c12a2f15f635655e922
https://doi.org/10.13005/ojps03.01.08
https://doi.org/10.13005/ojps03.01.08
Autor:
A.P. Kuz'menko, V.G. Zavodinsky
Publikováno v:
Journal of Material Science and Technology Research. 6
Using the density functional theory approach and pseudopotentials we studied energetics and electron structures of metal layers (Al, Cu, Ni, and Cr) deposited on a cristobalite surface. We have found that the properties of the first adsorbed layers d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b2464bc8d7f2726d18679e59c7b55a3d
https://doi.org/10.31875/2410-4701.2019.06.3
https://doi.org/10.31875/2410-4701.2019.06.3
Autor:
V.G. Zavodinsky
Publikováno v:
Applied Surface Science. 257:3581-3585
The WC(1 0 0) surface has been studied by using ab initio methods of the density functional theory and pseudopotentials. Calculations have shown that surface and undersurface atoms move from their bulk positions. Namely, carbon atoms moved outward, w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::778562f6054b500bd8da431be0cbcf05
https://doi.org/10.1016/j.apsusc.2010.11.080
https://doi.org/10.1016/j.apsusc.2010.11.080
Autor:
V.G. Zavodinsky
Publikováno v:
Diamond and Related Materials. 15:1201-1205
Ab initio calculations show that epitaxial diamond films can be grown on copper substrates with geometry parameters close to those of bulk diamond. The mean cohesive energy for C(100) films are larger than that for C(111) films; however the C(111) fi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f5c11393d35f394ce7fd73d71b80ae29
https://doi.org/10.1016/j.diamond.2005.04.005
https://doi.org/10.1016/j.diamond.2005.04.005
Autor:
V.G. Zavodinsky
Publikováno v:
Computational Materials Science. 36:139-142
Density functional theory calculations show that epitaxial diamond films can be grown on copper substrates due to small mismatches in the copper and diamond lattice parameters and to the absence of their chemical affinity. The mean cohesive energy fo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e5e081012a84f8f8b8839fdb59db971b
https://doi.org/10.1016/j.commatsci.2005.02.015
https://doi.org/10.1016/j.commatsci.2005.02.015
Autor:
V.G. Zavodinsky, E.A. Mikhailenko
Publikováno v:
Computational Materials Science. 36:159-165
The mechanism and energy characteristics (activation energy and enthalpy) of interaction of linear and graphene carbon nanoparticles with an oxygen molecule are investigated by semiempirical PM3 method. The oxidation activation energy depends on the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1f19d62ebc52889a4b8f4b5dc1a5e7f3
https://doi.org/10.1016/j.commatsci.2004.12.079
https://doi.org/10.1016/j.commatsci.2004.12.079
Publikováno v:
Computational Materials Science. 21:505-508
Using ab initio (Hartree–Fock and local density approximation) and semiempirical (Austin Model 1) calculations, we studied the energetics and electronic structures of NB and NP complexes. We found that these complexes are electrically inactive. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cb56f6dc20ac438235ee31d58fc34a9a
https://doi.org/10.1016/s0927-0256(01)00198-7
https://doi.org/10.1016/s0927-0256(01)00198-7
Autor:
I.A Kuyanov, V.G. Zavodinsky
Publikováno v:
Applied Surface Science. 141:193-196
The Austin Model 1 (AM1) semi-empirical numerical method combined with the geometry optimization procedure was used to study the energetics of P–Si and P–P dimers on the Si(100)-2×1 surface in a cluster approach. It has been found that the P–S
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b7c39a115ac9483cd05bc7920dd377be
https://doi.org/10.1016/s0169-4332(98)00780-6
https://doi.org/10.1016/s0169-4332(98)00780-6
Publikováno v:
The European Physical Journal B. 6:273-276
The AM1 semiempirical numerical method combined with the geometry optimization procedure was used to study the energetics of active impurities (B, P) in substitutional positions at the Si(100)-2╳1 surface. It has been found that phosphorus prefers
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8d6aee938a69f837ac167be4bdd195bf
https://doi.org/10.1007/s100510050549
https://doi.org/10.1007/s100510050549
Autor:
I.A. Kuyanov, V.G. Zavodinsky
Publikováno v:
Superlattices and Microstructures. 24:55-60
Using the local-density approximation method we have investigated a cluster model of the Al/Si(111) interface. P atoms were placed in the fifth silicon double-atomic layer (DAL) counting from the interface. The second DAL was doped with either Ga or
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c866816053bae94916bc347d3efb4b17
https://doi.org/10.1006/spmi.1996.9986
https://doi.org/10.1006/spmi.1996.9986