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

被引：14
|
作者：
Edgcombe, C. J. [1 ]
Masur, S. M. [1 ]
Linscott, E. B. [2 ]
Whaley-Baldwin, J. A. J. [2 ]
Barnes, C. H. W. [1 ]
机构：
[1] Univ Cambridge, Dept Phys, TFM Grp, Cambridge CB3 0HE, England
[2] Univ Cambridge, Dept Phys, TCM Grp, Cambridge CB3 0HE, England
来源：
ULTRAMICROSCOPY | 2019年 / 198卷
关键词：
Carbon nanotube; Density functional theory; Wannier functions; Charge density; Density of states; Fermi level; Kohn-Sham orbital; FIELD-EMISSION; MOLECULAR-DYNAMICS; EXCHANGE;
D O I：
10.1016/j.ultramic.2018.11.007
中图分类号：
TH742 [显微镜];
学科分类号：
摘要：
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 conducing 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.
引用
收藏
页码：26 / 32
页数：7
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