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.

引用

页数：4

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