Analysis of a capped carbon nanotube by linear-scaling density-functional theory.
Accepted version
Peer-reviewed
Repository URI
Repository DOI
Change log
Authors
Edgcombe, CJ
Masur, SM
Linscott, EB
Whaley-Baldwin, JAJ
Barnes, CHW
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.
Description
Keywords
Carbon nanotube, Charge density, Density functional theory, Density of states, Fermi level, Kohn-Sham orbital, Wannier functions
Journal Title
Ultramicroscopy
Conference Name
Journal ISSN
0304-3991
1879-2723
1879-2723
Volume Title
198
Publisher
Elsevier BV
Publisher DOI
Sponsorship
European Commission (606988)