BORON HYDRIDE ANALOGS OF THE FULLERENES

The BH moiety is isoelectronic with C. We have studied the stability o f the (BH)(60) analogue of the C-60 fullerene as well as the dual-stru cture (BH)(32) icosahedron, both of them being putative structures, by performing local-density-functional electronic calculations. To aid i n our analysis, we have also studied other homologues of these systems . We find that the latter, i.e., the dual structure, is the more stabl e although the former is as stable as one of the latter's lower homolo gues. Boron hydrides, it seems, naturally form the dual structures use d in algorithmic optimization of complex fullerene systems. Fully rela xed geometries are reported as well as electron affinities and effecti ve Hubbard U parameters. These systems form very stable anions and we conclude that a search for BH analogues of the C-60 alkali-metal supec onductors might prove very fruitful.