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 Kohn-Sham orbitals for the CNT tip. Application of an external electric field changes the orbital number of the highest occupied molecular orbital (the HOMO) and consequently changes the distribution of the HOMO on the CNT.
@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}
}
Comments
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