Abstract
\({\text{Al}}_{{13}}^{ - }\) and Al12C are representative of magic clusters and the related species are extensively studied. Ga and Al belong to the same group but their bonding properties are quite different. This paper determines the lowest energy isomers of Ga12C using evolutionary method combined with density functional theories. The results show that there are three structures with nearly degenerate energies and two of them have not been reported for the 13-atom clusters. Their vibration spectra and density of states are presented, which will help to determine the ground state structure experimentally. The electronic structures and bonding natures are analyzed and it help to understand the bonding properties of the gallium systems.
