Edge effects in bilayer graphene nanoribbons: Ab initio total-energy density functional theory calculations

被引:57
作者
Lima, Matheus P. [1 ]
Fazzio, A. [1 ,2 ]
da Silva, Antonio J. R. [1 ]
机构
[1] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, SP, Brazil
[2] Univ Fed ABC, Ctr Ciencias Nat & Humanas, BR-09210170 Sao Paulo, SP, Brazil
来源
PHYSICAL REVIEW B | 2009年 / 79卷 / 15期
基金
巴西圣保罗研究基金会;
关键词
ab initio calculations; density functional theory; graphene; ground states; nanostructured materials; van der Waals forces; ROOM-TEMPERATURE; BERRYS PHASE; GAS;
D O I
10.1103/PhysRevB.79.153401
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We show that the ground state of zigzag bilayer graphene nanoribbons is nonmagnetic. It also possesses a finite gap, which has a nonmonotonic dependence with the width as a consequence of the competition between bulk and strongly attractive edge interactions. All results were obtained using ab initio total-energy density functional theory calculations with the inclusion of parametrized van der Waals interactions.
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页数:4
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