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

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.

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

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Cited by in corpus (4)

• Field emitter electrostatics: a review with special emphasis on modern high-precision finite-element modelling
• Modeling the Field Emission Enhancement Factor for Capped Carbon Nanotubes using the Induced Electron Density
• Flexoelectric radial polarization of single-walled nanotubes from first-principles
• Field emitter electrostatics: efficient improved simulation technique for highly precise calculation of field enhancement factors