Structural and Electronic Properties of C60 and C60 Derivatives in the Solid Phases: Calculations Based on Density-Functional Theory

Calculations based on density-functional theory have played (and continue to play) an important role in the characterization of fullerene-based materials. We discuss here several of these approaches applied to various metal fullerides, and also present still unpublished results of our own calculations. In a number of cases, we find that different calculations often result in different physical pictures for the same compound. Through specific comparison of the computational models and schemes, we provide the possibility to evaluate their validity. In addition, comparison with experiment clarifies to what extent major issues are still unresolved about the effects of doping in general and about the electronic behavior of fullerides and its relation with their structural properties in particular.