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
收藏
页数:4
相关论文
共 38 条
  • [1] Artacho E, 1999, PHYS STATUS SOLIDI B, V215, P809, DOI 10.1002/(SICI)1521-3951(199909)215:1<809::AID-PSSB809>3.0.CO
  • [2] 2-0
  • [3] Elasticity of single-crystalline graphite: Inelastic x-ray scattering study
    Bosak, Alexey
    Krisch, Michael
    Mohr, Marcel
    Maultzsch, Janina
    Thomsen, Christian
    [J]. PHYSICAL REVIEW B, 2007, 75 (15)
  • [4] Castro EV, 2008, J OPTOELECTRON ADV M, V10, P1716
  • [5] Biased bilayer graphene: Semiconductor with a gap tunable by the electric field effect
    Castro, Eduardo V.
    Novoselov, K. S.
    Morozov, S. V.
    Peres, N. M. R.
    Dos Santos, J. M. B. Lopes
    Nilsson, Johan
    Guinea, F.
    Geim, A. K.
    Castro Neto, A. H.
    [J]. PHYSICAL REVIEW LETTERS, 2007, 99 (21)
  • [6] Localized states at zigzag edges of bilayer graphene
    Castro, Eduardo V.
    Peres, N. M. R.
    Lopes dos Santos, J. M. B.
    Castro Neto, A. H.
    Guinea, F.
    [J]. PHYSICAL REVIEW LETTERS, 2008, 100 (02)
  • [7] The electronic properties of graphene
    Castro Neto, A. H.
    Guinea, F.
    Peres, N. M. R.
    Novoselov, K. S.
    Geim, A. K.
    [J]. REVIEWS OF MODERN PHYSICS, 2009, 81 (01) : 109 - 162
  • [8] Energy band-gap engineering of graphene nanoribbons
    Han, Melinda Y.
    Oezyilmaz, Barbaros
    Zhang, Yuanbo
    Kim, Philip
    [J]. PHYSICAL REVIEW LETTERS, 2007, 98 (20)
  • [9] Energetics of interlayer binding in graphite: The semiempirical approach revisited
    Hasegawa, Masayuki
    Nishidate, Kazume
    Iyetomi, Hiroshi
    [J]. PHYSICAL REVIEW B, 2007, 76 (11)
  • [10] INHOMOGENEOUS ELECTRON-GAS
    RAJAGOPAL, AK
    CALLAWAY, J
    [J]. PHYSICAL REVIEW B, 1973, 7 (05) : 1912 - 1919