Unique magnetic signature of transition metal atoms supported on benzene

被引：98

作者：

Pandey, R

Rao, BK ^{[1
]}

Jena, P

Newsam, JM

机构：

[1] Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23284 USA

[2] Michigan Technol Univ, Dept Phys, Houghton, MI 49932 USA

[3] Mol Simulat, San Diego, CA 92121 USA

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 321卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(00)00287-6

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：

The magnetic moments of neutral Sc, V, and Ti atoms supported on a benzene molecule are found to be substantially enhanced over their free-atom value while those of neutral Mn, Fe, and Co atoms experience a similar reduction. The magnetic moment of the neutral Cr atom, the highest (6 mu(B)) in the 3d-transition metal series, remains unchanged and that of neutral Ni is completely quenched. These results, based on density functional theory and the generalized gradient approximation, are shown to be a simple consequence of the Pauli exclusion principle. Similar calculations on positively and negatively charged 3d-metal-benzene complexes are carried out. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：142 / 150

页数：9