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Molecular modelling of the chemical interaction of atoms and molecules with a surfaces

Aleksandr Afanas'evich Valuev 1
Aleksandr Afanas'evich Valuev
, 
Aleksandr Sergeevich Kaklyugin 1
Aleksandr Sergeevich Kaklyugin
, 
1 The Moscow Physical Society, Russian Federation
10.1070/RC1995v064n07ABEH000166
Published 30 November 1994
Communication , Volume 64, Issue 7, 599-625
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Valuev A. A., Kaklyugin A. S., Norman G. E. Molecular modelling of the chemical interaction of atoms and molecules with a surfaces // Russian Chemical Reviews. 1995. Vol. 64. No. 7. pp. 599-625.
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Valuev A. A., Kaklyugin A. S., Norman G. E. Molecular modelling of the chemical interaction of atoms and molecules with a surfaces // Russian Chemical Reviews. 1995. Vol. 64. No. 7. pp. 599-625.
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TY - JOUR
DO - 10.1070/RC1995v064n07ABEH000166
UR - https://rcr.colab.ws/publications/10.1070/RC1995v064n07ABEH000166
TI - Molecular modelling of the chemical interaction of atoms and molecules with a surfaces
T2 - Russian Chemical Reviews
AU - Valuev, Aleksandr Afanas'evich
AU - Kaklyugin, Aleksandr Sergeevich
AU - Norman, Genri Edgarovich
PY - 1995
DA - 1994/11/30
PB - ANO Editorial Board of the journal Uspekhi Khimii
SP - 599-625
IS - 7
VL - 64
ER -
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@article{1995_Valuev,
author = {Aleksandr Afanas'evich Valuev and Aleksandr Sergeevich Kaklyugin and Genri Edgarovich Norman},
title = {Molecular modelling of the chemical interaction of atoms and molecules with a surfaces},
journal = {Russian Chemical Reviews},
year = {1995},
volume = {64},
publisher = {ANO Editorial Board of the journal Uspekhi Khimii},
month = {Nov},
url = {https://rcr.colab.ws/publications/10.1070/RC1995v064n07ABEH000166},
number = {7},
pages = {599--625},
doi = {10.1070/RC1995v064n07ABEH000166}
}
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Valuev, Aleksandr Afanas'evich, et al. “Molecular modelling of the chemical interaction of atoms and molecules with a surfaces.” Russian Chemical Reviews, vol. 64, no. 7, Nov. 1995, pp. 599-625. https://rcr.colab.ws/publications/10.1070/RC1995v064n07ABEH000166.
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Abstract

The modelling of a surface as an assembly of moving atoms interacting with one another and with an incident particle is examined. Both dynamic methods for the modelling of a surface (for short times) and probability methods (for long times) are analysed. The Massey adiabaticity criterion has been used to determine the regions of applicability of the methods of molecular dynamics. Within the framework of probability methods, the chemical bond is described with the aid of Harrison's generalised periodic system of the elements. Together with the general modeling problems, the reconstruction of the surface, physical and chemical sorption, as well as the modification of the surface and of its morphology as a result of the multiple repetition of elementary processes (precipitation, etching, corrosion) are discussed. The bibliography includes 169 references.

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