基于线性标度密度泛函理论的有端帽碳纳米管分析
应用物理
2019-01-17 v5
摘要
利用 DFT 软件包 ONETEP 对带端帽的 (5,5) 碳纳米管（CNT）的顶端区域进行了建模，其中边界条件由含导电表面的经典计算（以该导电表面替代 CNT）提供。DFT 求解的结果包括 CNT 尖端费米能级以及各 Kohn-Sham 轨道的物理分布与能量。施加外电场会改变最高占据分子轨道（HOMO）的轨道数，从而改变 HOMO 在 CNT 上的分布。
引用
@article{arxiv.1809.03890,
title = {Analysis of a capped carbon nanotube (CNT) with linear-scaling density-functional theory},
author = {C. J. Edgcombe and S. M. Masur and E. B. Linscott and J. A. J. Whaley-Baldwin and C. H. W. Barnes},
journal= {arXiv preprint arXiv:1809.03890},
year = {2019}
}
备注
11 pages, 9 figures Corresponding author: C. J. Edgcombe ([email protected]). Version 2 of the paper contains Errata and mark-ups. Version 3 deletes errors. Version 5 adds orbitals and comparison of Exc and image potentials. Version 9-1 gives more theory and adds an author. The different behaviour of potentials found here by DFT and by the classical image is due to the use of the LD approximation