Structure and magnetism of VnBzn+1 sandwich clusters

被引：140

作者：

Wang, JL ^{[1
]}

Acioli, PH ^{[1
]}

Jellinek, J ^{[1
]}

机构：

[1] Argonne Natl Lab, Div Chem, Argonne, IL 60439 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2005年 / 127卷 / 09期

关键词：

D O I：

10.1021/ja043807q

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Results on structural, energetic, electronic, and magnetic properties of linear sandwich VnBzn+1 clusters obtained using high-accuracy density functional computations are presented and analyzed. Energetically close-lying configurations and states of different spin-multiplicities are identified. The computed characteristics are in good agreement with the available experimental data. The computations predict that the most stable forms of the clusters in the size range n ≥ 4 are chiral. This feature, combined with the magnetism of these systems, makes them of potential importance as building blocks of nanosystems with coupled optical and magnetic functionalities. Copyright © 2005 American Chemical Society.

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页码：2812 / 2813

页数：2

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