Ab initio simulation of the effects of substitutional doping of oxygen in the semifullerene (C 30 )
Abstract Using first principles calculations, we studied the effects of substitutionally doping a 30-atom semifullerene (C30) with oxygen atoms, within the Density Functional Theory (DFT) and the pseudopotential formalism. We analyzed two C30 structures, one with a pentagonal and one with a hexagona...
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Published in | Journal of physics. Conference series Vol. 1723; no. 1; p. 12054 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
Bristol
IOP Publishing
01.01.2021
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Subjects | |
Online Access | Get full text |
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