Boron adsorption induced magnetism in zigzag boron nitride nanotubes

被引：4
|
作者：
Li, L. L. [1 ]
Yang, S. Q. [2 ]
Yang, X. J. [1 ]
Xu, X. W. [1 ]
Tang, C. C. [1 ]
机构：
[1] Hebei Univ Technol, Sch Mat Sci & Engn, Tianjin 300130, Peoples R China
[2] Nankai Univ, Key Lab Adv Energy Mat Chem, Minist Educ, Coll Chem, Tianjin 300071, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2012年 / 1020卷
关键词：
BN nanotubes; DFT; Functionalization; Adsorption; Magnetism; ELECTRONIC-STRUCTURES;
D O I：
10.1016/j.molstruc.2012.03.015
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：
In this paper, we have studied the boron adsorption induced magnetism in zigzag boron nitride nanotubes (BNNTs) and BN hexagonal sheets (h-BN sheet) as well as the magnetic interaction between the B-induced magnetic moment by using the first principle spin-polarized density functional calculations. It is found that the adsorption of a single B adatom on the external surface of BNNTs and h-BN sheet can induce spontaneous magnetization in the B-BNNTs system with a local magnetic moment of 1.0 mu(B) per B adatom regardless of the tube diameter and the bonding between the B atom and the BNNTs/BN sheets. An analysis of orbital hybridization indicates that two valence electrons participate in the bonding and the remaining one electron of the B adatom are confined at the adsorption site and contribute to the magnetism accordingly. The magnetic interactions between the B-induced magnetic moments on BNNTs have been explored. The magnetic B-BNNTs may be experimentally accessible when the coverage of B-ad adatoms adsorbed on the external surface of BNNTs is low. (C) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：183 / 187
页数：5
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