Ab Initio Calculations of Fullerenes

See allHide authors and affiliations

Science  16 Feb 1996:
Vol. 271, Issue 5251, pp. 942-945
DOI: 10.1126/science.271.5251.942


Recent advances in ab initio electronic structure methods have brought about a substantial improvement in the capabilities of quantum chemists to predict and study the properties of clusters. The carbon cages known as fullerenes have been the focus of much attention because of their remarkable properties. This article discusses the application of state-of-the-art methods to representative fullerene problems and summarizes some of the recent advances and current challenges in the use of ab initio algorithms.