Buckled graphene: A model study based on density functional theory

被引：7
作者：
Khan, M. A. [1 ]
Mukaddam, M. A. [1 ]
Schwingenschloegl, U. [1 ]
机构：
[1] KAUST, PSE Div, Thuwal 239556900, Saudi Arabia
来源：
CHEMICAL PHYSICS LETTERS | 2010年 / 498卷 / 1-3期
关键词：
CARBON; GE(001);
D O I：
10.1016/j.cplett.2010.08.059
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：
We make use of ab initio calculations within density functional theory to investigate the influence of buckling on the electronic structure of single layer graphene. Our systematic study addresses a wide range of bond length and bond angle variations in order to obtain insights into the energy scale associated with the formation of ripples in a graphene sheet. (C) 2010 Elsevier B. V. All rights reserved.
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页码：157 / 161
页数：5
相关论文
共 28 条
[1]   Gradual changes in electronic properties from graphene to graphite: first-principles calculations [J].
AlZahrani, A. Z. ;
Srivastava, G. P. .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (49)
[2]  
Blaha P., 2001, CALCULATING CRYST PR, V60
[3]   Buckle or break [J].
Carlsson, Johan M. .
NATURE MATERIALS, 2007, 6 (11) :801-802
[4]   The electronic properties of graphene [J].
Castro Neto, A. H. ;
Guinea, F. ;
Peres, N. M. R. ;
Novoselov, K. S. ;
Geim, A. K. .
REVIEWS OF MODERN PHYSICS, 2009, 81 (01) :109-162
[5]   Hallmark of perfect graphene [J].
Duplock, EJ ;
Scheffler, M ;
Lindan, PJD .
PHYSICAL REVIEW LETTERS, 2004, 92 (22) :225502-1
[6]   Intrinsic ripples in graphene [J].
Fasolino, A. ;
Los, J. H. ;
Katsnelson, M. I. .
NATURE MATERIALS, 2007, 6 (11) :858-861
[7]   The rise of graphene [J].
Geim, A. K. ;
Novoselov, K. S. .
NATURE MATERIALS, 2007, 6 (03) :183-191
[8]   Graphene: Exploring carbon flatland [J].
Geim, Andrey K. ;
MacDonald, Allan H. .
PHYSICS TODAY, 2007, 60 (08) :35-41
[9]   Band-structure topologies of graphene: Spin-orbit coupling effects from first principles [J].
Gmitra, M. ;
Konschuh, S. ;
Ertler, C. ;
Ambrosch-Draxl, C. ;
Fabian, J. .
PHYSICAL REVIEW B, 2009, 80 (23)
[10]   Band structure engineering of graphene by strain: First-principles calculations [J].
Gui, Gui ;
Li, Jin ;
Zhong, Jianxin .
PHYSICAL REVIEW B, 2008, 78 (07)
123