QUANTUM-CHEMICAL STUDIES OF BORON FULLERENE ANALOGS

In the polyhedral BNHN series, charge states are -2 for N = 12 (the kn own B12H12-2 ion), Zero for N = 16 (T-d symmetry), -2 for N = 32 (I-h symmetry, the dual polyhedron of the C-60 fullerene), -2 for N = 37 (D -5h symmetry) and -2 for N = 42 (I-h symmetry), as calculated by ab in itio (3-21G level), PRDDO (partial retention of diatomic differential overlap), AM1 (semiempirical), and LDF (local density functional) meth ods. These methods are in agreement, although the AM1 results did nor converge for N = 37. The most stable species per BH unit is B12H122-, and the next most stable is predicted to be B42H422-.