基于线性标度密度泛函理论对帽化碳纳米管的分析。

Analysis of a capped carbon nanotube by linear-scaling density-functional theory.

作者信息

Edgcombe C J, Masur S M, Linscott E B, Whaley-Baldwin J A J, Barnes C H W

机构信息

TFM Group, Department of Physics, University of Cambridge, Cambridge CB3 0HE, United Kingdom.

出版信息

Ultramicroscopy. 2019 Mar;198:26-32. doi: 10.1016/j.ultramic.2018.11.007. Epub 2018 Nov 14.

DOI:10.1016/j.ultramic.2018.11.007

PMID:30639772

Abstract

The apex region of a capped (5,5) carbon nanotube (CNT) has been modelled with the DFT package ONETEP, using boundary conditions provided by a classical calculation with a conducting surface in place of the CNT. Results from the DFT solution include the Fermi level and the physical distribution and energies of individual orbitals for the CNT tip. Application of an external electric field changes the orbital number of the highest occupied molecular orbital (HOMO) and consequently changes its distribution on the CNT.

摘要

使用DFT软件包ONETEP对帽封（5,5）碳纳米管（CNT）的顶端区域进行了建模，采用了经典计算提供的边界条件，其中用导电表面代替碳纳米管。DFT解决方案的结果包括费米能级以及碳纳米管尖端各个轨道的物理分布和能量。施加外部电场会改变最高占据分子轨道（HOMO）的轨道数，从而改变其在碳纳米管上的分布。