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- Title
PROPERTIES OF HEXAGON-SHAPED CARBON NANOCLUSTERS.
- Authors
Karpenko, O. S.; Lobanov, V. V.; Kartel, N. T.
- Abstract
Equilibrium spatial structures of hexagon-shaped carbon nanoclusters (CNC) of C6 - C216 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: - C6 and C24 CNCs are ground-state singlets, C54 and C150 - ground-state triplets, and C96 and C216 - 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 MOs in the outer cyclic chain are located within the energy interval of the highest occupied MOs. 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.
- Subjects
FULLERENES; NANOPARTICLES; DENSITY functional theory; ELECTRON energy states; GROUND state (Quantum mechanics)
- Publication
Chemistry, Physics & Technology of Surface / Khimiya, Fizyka ta Tekhnologiya Poverhni, 2013, Vol 4, Issue 2, p123
- ISSN
2079-1704
- Publication type
Article