Издательство СО РАН

Издательство СО РАН

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Поиск по журналу

Журнал структурной химии

2012 год, номер 1

CALCULATED PROPERTIES OF NEUTRAL AND CHARGED AlnCOm CLUSTERS BY DENSITY FUNCTIONAL THEORYG.

G. Ma, L. Guo
School of Chemistry and Materials Science, Shanxi Normal University
gl-guoling@163.com
Ключевые слова: AlnCom clusters, density functional theory, frequency analysis, structural properties
Страницы: 43-53

Аннотация

Density functional calculations are performed to study the structures and electronic properties of AlnCom clusters with n = 1-7 and m = 1, 2. Frequency analysis is also performed after structural optimization to make sure that the calculated ground states are real minima. The corresponding total and binding energies, adiabatic electron affinities and ionization potentials are presented and discussed to aid the identification of our calculations. The BSSE correction is also considered in our calculation. Among AlnCom, AlnCo, and AlnCo clusters (n = 1-7 and m = 1-2), Al4Co-, Al6Co-, Al2Co2, and Al6Co2 are predicted to be more stable. Our results are consistent with the available experimental data.