Ab initio results for the electronic structure of C₅0Cl₁0
Bailey, Steven W. D. · Lambert, Colin J.
Original · EN
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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