Ab initio results for the electronic structure of C_50Cl_10

TL;DR

This study uses ab initio DFT calculations to analyze the electronic structure of C_50Cl_10, showing how chlorination stabilizes the fullerene and affects its electronic properties, with implications for chain formations.

Contribution

First ab initio DFT analysis of C_50Cl_10, demonstrating stabilization effects of chlorination and electronic property modifications compared to C_50 and C_60.

Findings

Chlorination increases the energy gap to approximate that of C_60.

Chlorination lowers the total free energy, stabilizing C_50Cl_10.

High dispersion persists in infinite chains beyond C_60-C_60 distances.

Abstract

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.