Email the author Properties of Hexagon-Shaped Carbon Nanoclusters
DOI: https://doi.org/10.15407/hftp04.02.123
Abstract
Equilibrium spatial structures of hexagon-shaped carbon nanoclusters (CNC) of С6–С216 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:
- С6 and С24 CNCs are ground-state singlets, С54 and С150 – ground-state triplets, and С96 and С216 – 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.
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DOI: https://doi.org/10.15407/hftp04.02.123
Copyright (©) 2013 O. S. Karpenko, V. V. Lobanov, N. T. Kartel
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