πbonding in the icosahedralcluster
- 15 September 1987
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 36 (9) , 5010-5015
- https://doi.org/10.1103/physrevb.36.5010
Abstract
Using a tight-binding model with electron-phonon coupling, we have studied several ground and excited states of the neutral and ionic cluster, hypothesized to have the structure of a soccer ball. We find that the presence of pentagons weakens the resonant π-bonding structure compared to graphite, and we present an analysis of this effect. The ionic ground state and low-lying neutral excited electronic states undergo Jahn-Teller instabilities which we classify. No localized self-trapped electronic states occur as excited states of the neutral structure or as ground states of singly ionic structures.
Keywords
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