Chemical bonding and magnetic properties of the high-spin molecule [Mn12O12(HCOO)16(H2O)4]

被引：1

作者：

Duan, Y ^{[1
]}

机构：

[1] Univ Minnesota, Sch Phys & Astron, Minneapolis, MN 55455 USA

来源：

CHEMICAL PHYSICS | 1998年 / 238卷 / 03期

关键词：

D O I：

10.1016/S0301-0104(98)00342-5

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：

Density functional self-consistent spin-polarized calculations with the Discrete Variational Method were performed to obtain the electronic structural and magnetic properties of the cluster [Mn12O12(HCOO)(16)(H2O)(4)] approaching the true high-spin molecule [Mn12O12(CH3COO)(16)(H2O)(4)]. Magnetic moments, total spin, densities of states, and charge- and spin-density maps are obtained. The bond order and magnetic hyperfine field on the Mn nucli in this molecule are obtained from our calculations and compared to reported experimental values of similar compounds when available. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：407 / 419

页数：13

共 60 条

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