Modelling a capped carbon nanotube by linear-scaling density-functional theory
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Electron Spectroscopy and Related Phenomena"
DOI: 10.1016/j.elspec.2019.146896
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… read more here.
Keywords: modelling capped; density; carbon nanotube; capped carbon ... See more keywords