Structural and electronic properties of neutral clusters Al12X (X= P, As, Sb, and Bi) and their cations

The structural and electronic properties of neutral clusters Al12X (X = P, As, Sb, and Bi) and their cations have been investigated within the density functional theory (DFT) using the generalized gradient approximation (GGA) for the exchange correlation potential. It is observed that the ground states of both neutral and cationic Al12P cluster tend to icosahedral structure, while the equilibrium. geometries of Al12X (X = As, Sb, and Bi), either neutral or cationic clusters, favor the C-5v, structures with doped atom X occupied a peripheral position. The bonding character has been analyzed by calculating the Mulliken charges and Al-X distances. We found that charge transfers from Al to doped-X site. Clusters possess same symmetry display a similar trend of DOS. Besides, from the PDOS figures, the s, p, d states of doped X atoms play different roles in Al12X (X = P, As, Sb, and Bi) clusters for their most stable structures.