Quantum-chemical computations can supply molecular details useful in understanding fullerence-based superconductivity. This paper deals with computations of three related systems: C60 & Li, C60 & CHCl3 and C60 & CHBr3. Their molecular and electronic structures are discussed, especially charge distributions. Computations are also reported on a model system C6-60.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Materials Science(all)
- Condensed Matter Physics