ELECTRONIC AND STRUCTURAL-PROPERTIES OF MOLECULAR C-36

Electronic and structural properties of several isomers of molecular C -36 are investigated using the pseudopotential density functional appr oach. These calculations show that substitutional doping with nitrogen can lead tu a 10% decrease in the C-C bond lengths of C-36, and this effect is explained using a simple example. Further. we have calculate d endohedral binding energies and demonstrate that C-36 is perhaps the smallest fullerene size which can easily trap a range of atoms. The N MR chemical shifts, evaluated for the two lowest energy fullerene isom ers, show that they are sufficiently different chemically to be distin guishable experimentally. (C) 1998 Elsevier Science B.V.