Ab initio molecular dynamics studies of fullerenes and fullerides: A brief discussion of results and open issues

Abstract

A short overview is given of the most relevant results obtained so far with the LDA-based Car-Parrinello method on fullerenes and fullerides. General characteristics, power as well as current limitations of the method are discussed. The new insights gained in these studies as well as open issues and envisaged further application are emphasized. © 1994.