First-principles investigation into the structural stability of icosahedral Ti12X clusters (X = B, C, N, Al, Si, P, V, Cr, Mn, Fe, Co and Ni)

The density functional theory for molecules (DMol) method based on density functional theory is used to study the structural stability of the neutral and charged icosahedral Ti12X clusters with X = B, C, N, Al, Si, P, V, Cr, Mn, Fe, Co and Ni. Geometry relaxation calculations are carried out to obtain the binding energy (BE) and the electronic structure of the cluster at the ground state. It is found that Ti12Fe2−, Ti12Co1− and Ti12Ni clusters are the most stable structures; they have the lower BEs and are closed-shell systems with large energy gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital.