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