双金属茂纳米线

Double metallocene nanowires.

作者信息

Wu Xiaojun, Zeng Xiao Cheng

机构信息

Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska, Lincoln, Nebraska 68588, USA.

出版信息

J Am Chem Soc. 2009 Oct 14;131(40):14246-8. doi: 10.1021/ja904912z.

DOI:10.1021/ja904912z

PMID:19807178

Abstract

The structural, electronic, and magnetic properties of double metallocene nanowires PnM(2) (Pn = C(8)H(6), 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 while other nanowires are either antiferromagnitic or nonmagnetic. In addition, the PnMn(2) nanowire exhibits zigzag-like structural distortion that might result from the Peierls instability. The PnV(2) nanowire has the largest cohesive energy and shortest metal-metal distance and is likely the most stable structure among the 1D double metallocene nanowires.

摘要

在梯度校正密度泛函理论框架内，研究了双茂金属纳米线PnM₂（Pn = C₈H₆，M = V、Cr、Mn、Co和Ni）的结构、电子和磁性性质。预测PnMn₂纳米线为铁磁性，而其他纳米线要么是反铁磁性的，要么是非磁性的。此外，PnMn₂纳米线表现出类似锯齿状的结构畸变，这可能是由派尔斯不稳定性导致的。PnV₂纳米线具有最大的内聚能和最短的金属 - 金属距离，可能是一维双茂金属纳米线中最稳定的结构。