Structure and stability of Al13H(n) (n=1-13) clusters: exceptional stability of Al13H13

We have performed density functional calculations for the structure and stability of Al(13)H(n) (n=1-13) clusters. Population analysis has shown significant charge transfer occurring from the Al cluster to the H atoms. The population for Al(13) varies from 0.24 (Al(13)H) to 2.83 (Al(13)H(13)). The shape of Al(13) moieties in the Al(13)H(n) (n>/=8) clusters is significantly distorted from the icosahedral structure of Al(13) and is a "cagelike" form. Al(13)H(13) has a capped icosahedron as the ground-state structure, similar to B(13)H(13), while the shape of B(13) (planar) is different from Al(13) (icosahedral). The Al(13)H(13) cluster is predicted to be exceptionally stable on the basis of the high stabilization energy and the negative nucleus independent chemical shift value.