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

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

doi:10.1016/j.ultramic.2018.11.007

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

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

Authors

C J Edgcombe¹, S M Masur², E B Linscott³, J A J Whaley-Baldwin³, C H W Barnes²

Affiliations

¹ TFM Group, Department of Physics, University of Cambridge, Cambridge CB3 0HE, United Kingdom. Electronic address: cje1@cam.ac.uk.
² TFM Group, Department of Physics, University of Cambridge, Cambridge CB3 0HE, United Kingdom.
³ TCM Group, Department of Physics, University of Cambridge, Cambridge CB3 0HE, United Kingdom.

PMID: 30639772
DOI: 10.1016/j.ultramic.2018.11.007

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.

Keywords: Carbon nanotube; Charge density; Density functional theory; Density of states; Fermi level; Kohn-Sham orbital; Wannier functions.

Publication types

Research Support, Non-U.S. Gov't