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The structure and electronic properties of bareand hydrogenated metal (M= Al,Li,Na,K) embedded Al12 cage clusters have been investigated systematically by density functional theory calculations. It has been found that the most stable Al12H12 and MAl12H12 clusters possess icosahedral symmetry. The stability analysis shows that hydrogenation of clusters enhances the stability of aluminum clusters, and LiAl12 H12 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.

Density Functional Theory Study of Hydrogenated $MAl_{12}$ $(M = Al,Li,Na,K)$ clusters