Half metallicity in a zigzag double-walled nanotube nanodot: An ab initio prediction

被引：4

作者：

Du, A. J. ^{[1
,2
]}

Zhu, Z. H. ^{[3
]}

Sun, C. H. ^{[1
,2
]}

Chen, Y. ^{[4
]}

Lu, G. Q. ^{[2
]}

Smith, Sean C. ^{[1
,2
]}

机构：

[1] Univ Queensland, AIBN, Ctr Computat Mol Sci, Brisbane, Qld 4072, Australia

[2] Univ Queensland, AIBN, ARC Ctr Funct Nanomat, Brisbane, Qld 4072, Australia

[3] Univ Queensland, Sch Engn, Div Chem Engn, Brisbane, Qld 4072, Australia

[4] Australian Natl Univ, Res Sch Phys Sci & Engn, Canberra, ACT 0200, Australia

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 468卷 / 4-6期

基金：

澳大利亚研究理事会;

关键词：

TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; GRAPHENE NANORIBBONS; CARBON NANOTUBES; BASIS-SET; SPIN; SPINTRONICS; STATE;

D O I：

10.1016/j.cplett.2008.12.043

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：

Ab initio density functional calculations were performed to study finite-length zigzag (7,0) @ (16,0) double-walled carbon nanotubes (DWCNTs) with H-termination at the open ends. We find that such a DWCNT nanodot displays a very large magnetic moment at the zigzag edges and the ground state displays symmetric anti-ferromagnetic coupling. When an external electric field is applied along the direction of tube axis, a gap is opened for one spin channel, whereas another spin channel remains metallic, i.e. half metallicity occurs. Our results suggest an important new avenue for the development of CNT-based spintronic materials with enhanced properties. (C) 2008 Elsevier B. V. All rights reserved.

引用

页码：257 / 259

页数：3

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