Ab initio simulation of the effects of substitutional doping of oxygen in the semifullerene (C₃₀)

Abstract Using first principles calculations, we studied the effects of substitutionally doping a 30-atom semifullerene (C30) with oxygen atoms, within Density Functional Theory (DFT) and pseudopotential formalism. We analyzed two C30 structures, one pentagonal hexagonal base. In both cases, absorbed atoms break bonds between pentagons hexagons semifullerene. show that each breaks into geometrically flat them being consistent known ring isomer fullerene C20. used Quantum ESPRESSO package code generalized gradient corrected Perdew-Burke-Ernzerhof (PBE) approximation for exchange correlation functional.