The electronic structure of an icosahedron of boron atoms

Abstract

Abstract The electronic structure of a regular icosahedron of boron atoms is investigated theoretically by the method of molecular orbitals. It is found that thirteen bonding orbitals are available for holding the icosahedron together, besides the twelve outward-pointing equivalent orbitals of the separate atoms. The results are used to interpret the stability of boron carbide, to question a recently proposed crystal structure for elementary boron, and to discuss the chance of existence of a hydride B12H12.