Continuation calculations of boron-(aluminum-,titanium-,and nickel-)doped La13 clusters
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 man 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.
Dong-Bo Zhang Jang Shen Nan-Xian Chen
Institute of Applied Physics, University of Science and Technology Beijing, Beijing 100083, China Institute of Applied Physics, University of Science and Technology Beijing, Beijing 100083, China an
国际会议
杭州
英文
143-151
2007-04-01（万方平台首次上网日期，不代表论文的发表时间）