Continuation calculations of boron- (aluminum-,titanium-,and nickel-) doped La_(13) clusters

摘要

In this work,we have calculated boron-,aluminum-,titanium-,and nickel-doped La_(13) 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 La_(13) clusters with these four kinds of atoms have lower binding energy than pure La_(13) clusters.The icosahedral isomers are of lower binding energy than cubotahedral and decahedral isomers for La_(12)B~(-1),La-(12)Al~(-1),and La_(12)Ni,while doping makes the cubotahedral La_(12)Ti stable with a binding energy a little lower than icosahedral La_(12)Ti.There are electronic shell effects in icosahedral La_(12)B~(-1) and La_(12)Al~(-1).The icosahedral La_(12)B~(-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.