Showing papers by "Susumu Saito published in 1993"
TL;DR: In this article, the electronic and geometric structures of certain fullerenes and metallofulleren have been reported, including the electronic structure of the endohedral metallo-fullerene C60 Ca obtained using the local density approximation in the density-functional theory.
Abstract: We report the electronic and geometric structures of certain fullerenes and metallofullerenes. First, results on all the possible candidates for C84 are shown. Their geometries have been optimized by means of the empirical model potential and their electronic structure has been obtained by means of the generalized tight-binding model. Comparison of the density of states (DOS) with the experimental photoemission spectrum shows the preference of one candidate proposed according to the ring-stacking growth model as a major C84 isomer. The present results on C84 are found to be able to give a conclusive answer for the C84 structure after the separation of isomers in the near future. Next, we show the electronic structure of the endohedral metallofullerene C60 Ca obtained using the local-density approximation in the density-functional theory. Finally, the growth model and the geometry of the metallofullerene LaC82 are presented.
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