Density functional study of W2 and W3 clusters

被引：25

作者：

Wu, ZJ ^{[1
]}

机构：

[1] Chinese Acad Sci, Changchun Inst Appl Chem, Key Lab Rare Earth Chem & Phys, Changchun 130022, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 370卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(03)00134-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Equilibrium geometries, electron affinities and dissociation energies Of W-2, W-2(-), W-3 and W-3(-) clusters and harmonic vibrational frequencies Of W2 and W2 clusters were studied by density functional methods B3LY-P, B3PW91, BLYP, BHLYP, B3P86 and MPW1PW91. The results indicate that singlet state is the ground state for W-2 cluster, and doublet for W-2(-) cluster. For W-3 and W-3(-) clusters, triplet with D-3h symmetry and doublet with C-2v symmetry are the ground state, respectively. Comparing among different methods, the results indicate that the calculated quantities, such as. electron affinity and dissociation energy, are sensitive to the methods used and cluster size. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：510 / 514

页数：5

共 22 条

[1] Toward reliable adiabatic connection models free from adjustable parameters [J].