Year: 2013
Author: Mei Wang, Xiao-Wei Huang
Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 2 : pp. 129–137
Abstract
The structure and electronic properties of bare and hydrogenated metal $(M=Al,Li,Na,K)$ embedded $Al_{12}$ cage clusters have been investigated systematically by density functional theory calculations. It has been found that the most stable $Al_{12}H_{12}$ and $MAl_{12}H_{12}$ clusters possess icosahedral symmetry. The stability analysis shows that hydrogenation of clusters enhances the stability of aluminum clusters, and $LiAl_{12}H_{12}$ is the most stable of all clusters considered. Mulliken population analysis indicates that significant charge transfer occurs between alkali atoms and $Al$ atoms. The higher electron density on the $H$ atoms in relation to the deformation electron density shows that electron is partially transferred from $Al$ atoms to hydrogen upon adsorption.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.032012.042812a
Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 2 : pp. 129–137
Published online: 2013-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 9
Keywords: quasi-classical trajectories vectors correlations stereodynamics. density functional theory aluminum clusters hydrogenated stability.