期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 111, 期 7-8, 页码 1419-1435出版社
WILEY-BLACKWELL
DOI: 10.1002/qua.22860
关键词
atomic cluster; algorithm; methodology; alkali cluster; big bang
类别
资金
- FONDECYT [1080184]
- CONICYT (Consejo Nacional de Investigacion Cientifica y Tecnologica)
An implementation of a novel strategy for cluster geometry optimization, using a stochastic method, is applied. This algorithm is based on the spirit of Big Bang theory. The strategy consists on a three-step procedure; a semiempirical optimization of the 1000n super compressed starting geometries, followed by two DFT optimizations of the resulting structures. The methodology is applied to the study of alkali metal clusters (Li(n) with 3 <= n <= 20, Na(n) with 3 <= n <= 13, and K(n) with 3 <= n <= 10) structures and properties. With this new technique, we were able to find new isomers. The structures of alkali clusters show a large number of pentagonal pyramids and tetrahedral subunits. Most important electronic properties have been discussed and compared with different calculations and experimental data. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111: 1419-1435, 2011
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