Ab initio simulation of the effects of substitutional doping of oxygen in the semifullerene (C 30 )

• Published in: Journal of physics. Conference series Vol. 1723; no. 1; p. 12054
• Main Authors: Canales-Lizaola, M, Ramirez-de-Arellano, J M, Arellano, J S, Magaña, L F
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 01.01.2021
• Subjects: Chemical bonds; Density functional theory; Doping; First principles; Hexagons; Oxygen atoms; Physics

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...