Baldoni M, Sgamellotti A, Mercuri F
Department of Chemistry, ISTM-CNR and UdR INSTM, University of Perugia, 06123 Perugia, Italy.
Org Lett. 2007 Oct 11;9(21):4267-70. doi: 10.1021/ol7018289. Epub 2007 Sep 14.
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.
提出了基于芳香体系的克拉尔六隅体理论的金属和半导体碳纳米管（CNT）的有限长度模型。对于金属碳纳米管，有限长度模型的电子性质单调收敛到准一维金属体系预期的值。对于半导体碳纳米管，采用本工作中提出的有限长度模型会使电子性质快速收敛到相应无限长纳米管预期的值。
