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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… Click to show full abstract
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 spatial distribution of charge density, the changes to the highest occupied molecular orbital (HOMO) induced by an external field and a comparison of calculations of total potential energy E with and without exchange-correlation energy EXC. The contribution to the work function from exchange and correlation effects is found to be nearly as much again as that from a purely electrostatic calculation.
Journal Title: Journal of Electron Spectroscopy and Related Phenomena
Year Published: 2020
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