Finite-length models of carbon nanotubes based on clar sextet theory

被引：46

作者：

Baldoni, M.

Sgamellotti, A.

Mercuri, F. ^{[1
]}

机构：

[1] CNR, Dept Chem, ISTM, I-06123 Perugia, Italy

[2] Univ Perugia, UDR INSTM, I-06123 Perugia, Italy

来源：

ORGANIC LETTERS | 2007年 / 9卷 / 21期

关键词：

D O I：

10.1021/ol7018289

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

Finite-length models of metallic and semiconducting carbon nanotubes (CNTs) based on Clar sextet theory of aromatic systems are proposed. For metallic CNTs, the electronic properties of finite-length models converge monotonically to the values expected for quasi-monodimensional metallic systems. For semiconducting CNTs, the use of finite-length models as proposed in this work leads to a fast convergence of the electronic properties to the values expected for the corresponding infinite-length nanotube.

引用

页码：4267 / 4270

页数：4

共 24 条

[1] Effect of oxygen chemisorption on the energy band gap of a chiral semiconducting single-walled carbon nanotube [J].