Effects caused by vacancies in carbon nanocluster C96 and polyaromatic molecule C96H24

Computer simulation in the chemical technology and engineering
3rd International Scientific Conference «Chemical Technology and Engineering»: Proceedings – June 21–24th, 2021, Lviv, Ukraine – Lviv: Lviv Polytechnic National University, 2021, pp. 44–45

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First published on this website: 01.05.2021 - 12:33

The equilibrium spatial and electronic structure of hexagon-shaped carbon nanocluster (CNC) C96 limited to six zigzag edges, analogical polyaromatic molecule (PAM) C96H24 and CNCs, PAMs with defects (monovacancies, divacancies) have been calculated within the density functional theory method (DFT) with the exchange-correlation potential B3LYP and the basis set 6-31G+(d,p).

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