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)

Abstract

The density functional theory for molecules (DMol) method based ondensity functional theory is used to study the structural stability of theneutral and charged icosahedral Ti12X clusters with X = B, C, N, Al, Si, P,V, Cr, Mn, Fe, Co and Ni. Geometry relaxation calculations are carriedout to obtain the binding energy (BE) and the electronic structure ofthe cluster at the ground state. It is found that Ti12Fe2−, Ti12Co1− andTi12Ni clusters are the most stable structures; they have the lower BEsand are closed-shell systems with large energy gaps between the highestoccupied molecular orbital and the lowest unoccupied molecular orbital.