Molecular dynamics of small magnesium clusters in argon matricesстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:The methods of molecular dynamics are used to calculate temperature dependences of relative mean-square interatomic separations in small magnesium clusters (Mg-2, Mg-3, and Mg-4) moving freely and confined within fragments of inert matrices exemplified by cages of argon atoms. Parameters of the chosen interaction potentials are fitted to the experimental data and results of nonempirical quantum calculations. A reduction in the size and oscillation amplitude of magnesium clusters isolated in low-temperature inert matrices is estimated. It is demonstrated that matrices do not ''favor'' any particular cluster, so that all clusters have approximately equal chances to persist in matrices.