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arXiv · 1809.03890

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

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

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C. J. Edgcombe, S. M. Masur, E. B. Linscott, J. A. J. Whaley-Baldwin, C. H. W. Barnes. 2019-01-16. Analysis of a capped carbon nanotube (CNT) with linear-scaling density-functional theory. https://doi.org/10.1016/j.ultramic.2018.11.007

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