Author/Authors :
Yoshida، نويسنده , , Mitsuho and Fujita، نويسنده , , Mitsutaka and Eiji، نويسنده , , ?sawa، نويسنده ,
Abstract :
Performing the topological MO and molecular mechanics calculations of higher fullerenes up to C100, we find that the patterns of bond alternations are strongly affected by the local environment defined by the arrangement of pentagonal rings. We introduce the concept of “phason line” related with the fitness of the Kekulé pattern in higher fullerenes and discuss the topological dependence of the π delocalization energy and the local texture of the bond alternations.
