Quantum-Chemical Calculations of Model Systems of Interest in Fullerene-Based Superconductivity

摘要

Quantum-chemical computations can supply molecular details useful in understanding fullerene-based superconductivity. This paper deals with computations of three related systems: C_(60) & Li, C_(60) & CHCl_(3) and C_(60) & CHBr_(3). Their molecular and electronic structures are discussed, especially charge distributions. Computations are also reported on a model system C_(60)~(6-).