Publications Details

Fullerene-based materials research and development. LDRD final report

Cahill, P.A.; Henderson, C.C.; Rohlfing, C.M.; Loy, D.A.; Assink, R.A.; Gillen, K.T.; Jacobs, S.J.; Dugger, M.T.

The chemistry and physical properties of fullerenes, the third, molecular allotrope of carbon, have been studied using both experimental and computational techniques. Early computational work investigated the stability of fullerene isomers and oxides, which was followed by extensive work on hydrogenated fullerenes. Our work led to the first synthesis of a polymer containing C{sub 60} and the synthesis of the simplest hydrocarbon derivatives of C{sub 60} and C{sub 70}. The excellent agreement between theory and experiment ({plus_minus} 0.1 kcal/mol in the relative stability of isomers) has provided insight into the chemical nature of fullerenes and has yielded a sound basis for prediction of the structure of derivatized fullerenes. Such derivatives are the key to the preparation of fullerene-based materials.