Continuation calculations of boron- (aluminum-, titanium-, and nickel-) doped La13 clusters

Abstract

In this work, we have calculated boron-, aluminum-, titanium-, and nickel-doped La13 clusters by DMOL method based on the density-functional theory. Two doping modes are employed: surface and center doping. The boron, aluminum, and nickel atoms prefer to occupy the surface sites while the titanium atom prefers to occupy the center site. The doped La13 clusters with these four kinds of atoms have lower binding energy than pure La13 clusters. The icosahedral isomers are of lower binding energy than cubotahedral and decahedral isomers for La12B(-1), La12Al(-1), and La12Ni, while doping makes the cubotahedral La12Ti stable with a binding energy a little lower than icosahedral La12Ti. There are electronic shell effects in icosahedral La12B(-1) and La12Al(-1). The icosahedral La12B(-1) is promising to be formed during the doped process experimentally. Furthermore, we have also discussed the distorted structures of center doping by bond lengths, density of states, and charge transfers.

Adjusting magnetic moments of Sc13and Y13clusters by doping different X atom (X = Na, Mg, Al, Si, P)

“…The different gap between the spin‐up and spin‐down electrons of the Ni n B clusters indicate that it could be used as a spin‐polarized transport system 12. It was found that the total magnetic moments (TMM) quench in the charged AlLa and BLa clusters with the icosahedral structure 13. Nigam et al studied that the 3 d TM atoms doped the Pd 12 clusters and found that the magnetic characteristics of the Pd 13 clusters were significantly influenced by the dopant 3 d TM atoms 14.…”