Ab initio results for the electronic structure of C_50Cl_10

Details Ab initio results for the electronic structure of C_50Cl_10 Ab initio results for the electronic structure of C_50Cl_10

2004-05-11

arxiv.org/abs/cond-mat/0405232v2

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

2pages, 2 figures, 1 table

Scientific paper

In this paper we use ab initio density functional theory (DFT) to calculate the electronic properties of C_50Cl_10. In comparison with the unstable C_50 which has a small t_lu(LUMO) - h_u(HOMO) energy gap and a high total free energy compared with C_60, the belt of chlorines atoms stabilize the C_50Cl_10 fullerene by increasing the energy gap to approximately that of C_60 and lowering the total free energy. We also examine the effects of inter-cage separation on the band structure for infinite periodic C_50Cl_10 chains where a high degree of dispersion is found to persist for separations beyond the predicted C_60 - C_60 distance of closest approach.

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