Density-functional investigation of Lun (n=2-14) clusters

被引：0

作者：

Zhang, Chuan-Hui ^{[1
]}

Pen, Qi ^{[1
]}

Shen, Jiang ^{[1
]}

机构：

[1] Univ Sci & Technol Beijing, Inst Appl Phys, Beijing 100083, Peoples R China

来源：

MATERIALS MODELING, SIMULATION, AND CHARACTERIZATION | 2011年 / 689卷

关键词：

Lu cluster; density-functional theory; icosahedral symmetry; electronic structure; COMPACT EFFECTIVE POTENTIALS; EXPONENT BASIS-SETS; DISSOCIATIVE CHEMISORPTION; STABILITY; GD; EFFICIENT; ACCURATE; GROWTH; STATE;

D O I：

10.4028/www.scientific.net/MSF.689.74

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The binding energies, ground state geometries, and electronic properties of the rare earths metal neutral Lu-n (n=2-14) clusters, cations, and anions have been systematically investigated by using DFT. The ground state structures of the clusters with 4 and 11 atoms are found to be magic. We get some different property comparing with La-n cluster [J. Chem. Phys. 120, 5104 (2004)], which belongs to lanthanide. Lu-13 cluster is an icosahedral structure with magnetic moment of 1 mu(B), the occupied states of Lu-13 are highly degenerated. It has large p-d hybridization, which makes PDOS peaks value below Fermi level moving to the Fermi level.

引用

页码：74 / 84

页数：11

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