Ab initio results for the electronic structure of C50Cl10
Steven W. D. Bailey, Colin J. Lambert
Abstract
In this paper we use ab initio density functional theory (DFT) to calculate the electronic properties of C50Cl10. In comparison with the unstable C50 which has a small tlu(LUMO) - hu(HOMO) energy gap and a high total free energy compared with C60, the belt of chlorines atoms stabilize the C50Cl10 fullerene by increasing the energy gap to approximately that of C60 and lowering the total free energy. We also examine the effects of inter-cage separation on the band structure for infinite periodic C50Cl10 chains where a high degree of dispersion is found to persist for separations beyond the predicted C60 - C60 distance of closest approach.
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