@Article{JAMS-4-2,
author = {Wang, Mei and Xiao-Wei, Huang},
title = {Density Functional Theory Study of Hydrogenated $MAl_{12}$ $(M = Al,Li,Na,K)$ Clusters},
journal = {Journal of Atomic and Molecular Sciences},
year = {2013},
volume = {4},
number = {2},
pages = {129--137},
abstract = {<p style="text-align: justify;">The structure and electronic properties of bare and hydrogenated metal $(M=Al,Li,Na,K)$ embedded $Al_{12}$&nbsp;cage clusters have been investigated systematically by density functional theory calculations. It has been found that the most stable $Al_{12}H_{12}$&nbsp;and $MAl_{12}H_{12}$&nbsp;clusters possess icosahedral symmetry. The stability analysis shows that hydrogenation of clusters enhances the stability of aluminum clusters, and $LiAl_{12}H_{12}$&nbsp;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.</p>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.032012.042812a},
url = {https://global-sci.com/article/74333/density-functional-theory-study-of-hydrogenated-mal-12-m-allinak-clusters}
}