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Modeling of configurational transitions in atomic systems

 a,  b
a Department of Chemistry, University of Chicago, 5735 South Ellis Ave., Chicago, Illinois, 60637, USA
b Joint Institute for High Temperatures, Russian Academy of Sciences, ul. Izhorskaya 13/19, Moscow, 127412, Russian Federation

Configurational transitions in atomic systems, i.e. transitions that change the system’s geometric structure, include chemical reactions in gases, transitions between aggregate states of a polyatomic system, i.e. the phase transitions, and nanocatalytic processes. These transitions are analyzed from the standpoint of the behavior of the system on its effective Potential Energy Surface (PES), so that the transition results from passage between different local minima of the PES. It is shown that the density functional theory (DFT) is suitable in principle for the analysis of complex atomic systems, but based on contemporary computer codes, this method is not suitable even for simple atomic systems, such as heavy atoms or metal clusters. Next, a statistical determination of energetic parameters of atomic systems does not allow to analyze the dynamics of configuration transitions; in particular, the activation energy of a chemical process differs significantly from the height of a barrier which separates the atomic configurations of the initial and final states of the transition. In particular, the statistical models, including DFT, give a melting point for clusters with a pairwise atomic interaction that is twice that from dynamic models which account for thermal motion of atoms. Hence the optimal description of configurational transitions for atomic systems may be based on joining the DFT methods for determination the PES of this system with molecular dynamics, to account for thermal motion of atoms.

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Fulltext is also available at DOI: 10.3367/UFNe.0183.201310b.1029
PACS: 36.40.−c, 36.40.Ei, 64.70.D−, 71.15.Mb, 81.16.Hc, 82.30.−b (all)
DOI: 10.3367/UFNe.0183.201310b.1029
URL: https://ufn.ru/en/articles/2013/10/b/
000329313100002
2013PhyU...56..973B
Citation: Berry R S, Smirnov B M "Modeling of configurational transitions in atomic systems" Phys. Usp. 56 973–998 (2013)
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Received: 21st, January 2013, revised: 6th, April 2013, 16th, April 2013

Оригинал: Берри Р С, Смирнов Б М «Моделирование конфигурационных переходов в атомных системах» УФН 183 1029–1057 (2013); DOI: 10.3367/UFNr.0183.201310b.1029

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