A DENSITY FUNCTIONAL STUDY OF SMALL NIOBIUM CLUSTERS

被引：0

作者：

Alvarado-Leyva, Pedro G. ^{[1
]}

Sosa-Hernandez, Elisa M. ^{[2
]}

机构：

[1] Univ Autonoma San Luis Potosi, Fac Ciencias, San Luis Potosi 78000, Mexico

[2] Univ Autonoma San Luis Potosi, Fac Contaduria & Adm, San Luis Potosi 78000, Mexico

来源：

SURFACE REVIEW AND LETTERS | 2009年 / 16卷 / 06期

关键词：

Optimized structures; magnetic order; local magnetic moments; PFT calculations; TRANSITION-METAL CLUSTERS; SPECTROSCOPY; REACTIVITY; CHEMISORPTION; BINDING; ANIONS; IONS;

D O I：

10.1142/S0218625X09013360

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：

Geometrical structures of Nb-n clusters up to n = 7 are calculated at the B3LYP/LanL2DZ level. The average binding energy, along the local magnetic moments, is calculated, together with the HOMO-LUMO gap and the mean bond length. The ground-state structures of niobium clusters favor higher-dimensional configuration and higher coordination number. The average binding energy increases with the number of atoms and the magnetic order into the clusters depends on the cluster size, all the clusters present a HOMO-LUMO gap larger than 1 eV.

引用

页码：815 / 820

页数：6

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