Double Metallocene Nanowires

被引：59
作者：
Wu, Xiaojun
Zeng, Xiao Cheng [1 ]
机构：
[1] Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA
来源：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2009年 / 131卷 / 40期
关键词：
MULTIPLE-DECKER SANDWICH; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; ELECTRONIC-STRUCTURE; IONIZATION ENERGIES; STERN-GERLACH; BENZENE; CLUSTERS; TRANSITION; FERROMAGNETISM;
D O I：
10.1021/ja904912z
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The structural, electronic, and magnetic properties of double metallocene nanowires PnM(2) (Pn = C8H6, M = V, Cr, Mn, Co, and Ni) are investigated within the framework of gradient-corrected density functional theory. The PnMn(2) nanowire is predicted to be ferromagnetic white other nanowires are either antiferromagnitic or nonmagnetic. In addition, the PnMn(2) nanowire exhibits zigzag-like structural distortion that might result from the Peierts instability. The PnV, nanowire has the largest cohesive energy and shortest metal-metal distance and is likely the most stable structure among the 1D double metallocene nanowires.
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页码：14246 / +
页数：4
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