Abstract
The structures of ${\text{Al}}_{12}\mathrm{C}$ and ${\text{Al}}_{12}{\mathrm{C}}^{\ensuremath{-}}$ clusters are studied by using the density functional theory. We find that the charging on the icosahedral ${\text{Al}}_{12}\mathrm{C}$ cluster drives the carbon atom from the center of the cluster to its surface. The optimized ground state structure of ${\text{Al}}_{12}{\mathrm{C}}^{\ensuremath{-}}$ cluster has a low symmetry, in agreement with experimental observation.
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