Favorable structures for higher fullerenes

Abstract

A study is made of elemental carbon cages corresponding to polyhedra with hexagonal and pentagonal faces such that no two pentagons abut. All such preferable cages of up to ν=94 vertices are generated, and simple Hückel MO and resonance-theoretic computations are made. The graphical structures more favored by these computations are reported for the experimentally relevant vertex (or atomic) counts of ν=60, 70, 76, 78, 84, and 90. The NMR line patterns for these favorable structures are also given.