In English

Abstract

Equilibrium spatial structures of hexagon-shaped carbon nanoclusters (CNC) of С 6 –С 216 size in the electronic ground-states were calculated by means of a density functional theory method (B3LYP, basis set 6-31 G**). Some relevant features were revealed: - С 6 and С 24 CNCs are ground-state singlets, С 54 and С 150 – ground-state triplets, and С 96 and С 216 – ground-state quintets; - the π -system of outer cyclic chains is only weakly bound to the π-system of the central part of the nanocluster; - the single-electron energy level spectrum shows that the energy levels of vacant МОs in the outer cyclic chain are located within the energy interval of the highest occupied МОs. These features have been explained on the basis of the distribution of spin density of the double-coordinated carbon atoms of the outer cyclic chain of the nanoclusters.