Single wall carbon nanotubes density of states: comparison of experiment and theory

被引:68
作者
Avramov, PV
Kudin, KN
Scuseria, GE
机构
[1] Rice Univ, Dept Chem, Ctr Biol & Environm Nanotechnol, Houston, TX 77005 USA
[2] RAS, SB, LV Kirensky Phys Inst, Academgorodok, Krasnoyarsk 660036, Russia
基金
美国国家科学基金会;
关键词
D O I
10.1016/S0009-2614(03)00113-1
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 study the electronic structure of a variety of single wall carbon nanotubes and report density of states obtained with the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation and hybrid PBE0 approximation of density functional theory using Gaussian orbitals and periodic boundary conditions. PBE gives very good results for metallic tubes but the addition of a portion of exact exchange in the hybrid PBE0 functional worsens the agreement between experiment and theory. On the other hand, the PBE0 hybrid significantly improves the theoretical predictions (compared to PBE) for semiconducting tubes. (C) 2003 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:597 / 601
页数:5
相关论文
共 29 条
[1]   Toward reliable density functional methods without adjustable parameters: The PBE0 model [J].
Adamo, C ;
Barone, V .
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (13) :6158-6170
[2]   Computational approach to the physical chemistry of fullerenes and their derivatives [J].
Andreoni, W .
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1998, 49 :405-+
[3]   Atomic orbital Laplace-transformed second-order Moller-Plesset theory for periodic systems [J].
Ayala, PY ;
Kudin, KN ;
Scuseria, GE .
JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (21) :9698-9707
[4]   HYBRIDIZATION EFFECTS AND METALLICITY IN SMALL RADIUS CARBON NANOTUBES [J].
BLASE, X ;
BENEDICT, LX ;
SHIRLEY, EL ;
LOUIE, SG .
PHYSICAL REVIEW LETTERS, 1994, 72 (12) :1878-1881
[5]   Electronic structure of carbon nanotubes with chiral symmetry [J].
Charlier, JC ;
Lambin, P .
PHYSICAL REVIEW B, 1998, 57 (24) :15037-15039
[6]   Broken symmetry and pseudogaps in ropes of carbon nanotubes [J].
Delaney, P ;
Choi, HJ ;
Ihm, J ;
Louie, SG ;
Cohen, ML .
PHYSICAL REVIEW B, 1999, 60 (11) :7899-7904
[7]  
Dresselhaus M. S., 1996, SCI FULLERENES CARBO
[8]   Assessment of the Perdew-Burke-Ernzerhof exchange-correlation functional [J].
Ernzerhof, M ;
Scuseria, GE .
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (11) :5029-5036
[9]  
FRISCH MJ, 2002, GAUSSIAN DEV VERSION, P87401
[10]   Systematic ab initio study of curvature effects in carbon nanotubes -: art. no. 153405 [J].
Gülseren, O ;
Yildirim, T ;
Ciraci, S .
PHYSICAL REVIEW B, 2002, 65 (15) :1-4