Boron hydride analogues of the fullerenes

The BH moiety is isoelectronic with C. We have studied the stability of the (BH${)}_{60}$ analogue of the ${\mathrm{C}}_{60}$ fullerene as well as the dual-structure (BH${)}_{32}$ icosahedron, both of them being putative structures, by performing local-density-functional electronic calculations. To aid in our analysis, we have also studied other homologues of these systems. We find that the latter, i.e., the dual structure, is the more stable although the former is as stable as one of the latter’s lower homologues. Boron hydrides, it seems, naturally form the dual structures used in algorithmic optimization of complex fullerene systems. Fully relaxed geometries are reported as well as electron affinities and effective Hubbard U parameters. These systems form very stable anions and we conclude that a search for BH analogues of the ${\mathrm{C}}_{60}$ alkali-metal supeconductors might prove very fruitful.