Analysis of a capped carbon nanotube (CNT) with linear-scaling density-functional theory

TL;DR

This study uses linear-scaling density-functional theory to analyze the electronic properties of a capped (5,5) carbon nanotube, revealing how external electric fields influence its orbital distribution.

Contribution

It applies a linear-scaling DFT method to model the apex of a CNT with boundary conditions from classical calculations, providing detailed electronic insights.

Findings

External electric fields alter the HOMO orbital number.

Electric fields change the HOMO distribution on the CNT.

DFT results include Fermi level and orbital energies.

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 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.