Theoretical study of the structures and electronic properties for NiX (X = Na–Cl) clusters.

Using the first-principles calculations, we study the structural, electronic and magnetic properties of the neutral and ionic Nin-1X (n = 19–23; X = Na–Cl) clusters. The calculations are performed using the density functional theory with the PBE exchange–correlation energy functional. The results reveal that the most stable structures of Nin-1X (X = Na, Mg, Al, Si) clusters are all similar to those of corresponding Nin clusters, while there are substantial structural deformations of Nin-1X (X = P, S, Cl) clusters. From the optimized results, a systematic analysis is carried out to obtain the relative stability, charge transfer, magnetic moments, density of states, electron affinity and ionization potential of Nin-1X clusters. Our findings also suggest how to change the stability, electronic and magnetic properties by doping different atoms in Ni clusters. [ABSTRACT FROM AUTHOR]