Modelling a capped carbon nanotube by linear-scaling density-functional theory

被引：6
作者：
Masur, S. M. [1 ]
Linscott, E. B. [2 ]
Edgcombe, C. J. [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：
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA | 2020年 / 241卷
关键词：
Carbon nanotube; Density functional theory; Charge density; Molecular orbitals; Work function;
D O I：
10.1016/j.elspec.2019.146896
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
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 conducting surface in place of the CNT. Results from the DFT solution include the spatial distribution of charge density, the changes to the highest occupied molecular orbital (HOMO) induced by an external field and a comparison of calculations of total potential energy E with and without exchange-correlation energy E-XC. The contribution to the work function from exchange and correlation effects is found to be nearly as much again as that from a purely electrostatic calculation.
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页数：4
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