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Cover Image for Analysis of a capped carbon nanotube by linear-scaling density-functional theory. View Article
Analysis of a capped carbon nanotube by linear-scaling density-functional theory.
CJ Edgcombe, SM Masur, EB Linscott, JAJ Whaley-Baldwin, CHW Barnes
Mar 27, 2019
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...
carbon nanotube Charge density density functional theory Density of states Fermi level Kohn-Sham orbital Wannier functions
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