Electron spin resonance spectra: geometrical and electronic structure of endohedral fullerenes

Abstract

, M = Sc, Y, La) are discussed. The first 13C hyperfine structure has been analyzed in detail and at least seven electronically different groups of carbon atoms could be assigned by simulations of the ESR spectra. The strong similarity of the 13C satellite structure suggests the preference of one cage isomer for the scandium group C82 endohedrals. The geometric structure and the electronic structure of all nine fullerene cage isomers of La@C82 were studied by approximate density-functional-based theoretical calculations. A C3v isomer was found as the most stable one. The manifold of 13C hyperfine coupling constants could be interpreted on the basis of the calculated spin density distributions.