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Search for the global minimum structures of AlB3H(2n) (n = 0 - 6) clusters.

作者信息

Muz İskender, Canko Osman, Atiş Murat, Yıldırım Erdem Kamil

机构信息

Department of Physics, Arts and Science Faculty, Nevsehir Haci Bektas Veli University, Nevsehir, 50300, Turkey.

出版信息

J Comput Chem. 2015 Mar 5;36(6):385-91. doi: 10.1002/jcc.23812. Epub 2014 Dec 16.

DOI:10.1002/jcc.23812
PMID:25514852
Abstract

The global minimum structures of AlB3H2n (n = 0-6) clusters are determined using the stochastic search method at the B3LYP/6-31G level of theory. These initially specified geometries are recalculated using B3LYP and CCSD(T) methods using the 6-311++G(**) basis set. The structural and electronic properties of the two lowest-lying isomers are presented. The structural parameters obtained for aluminum borohydride are compared with the experimental and theoretical results. The H2 fragmentation energies of the most stable isomers are investigated. Chemical bonding analyses for the global minimum of AlB3H2n (n = 0-6) clusters are performed using the adaptive natural density partitioning method.

摘要

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