Theoretical study of the stability of AB12 (A = H-Ne) icosahedral clusters

Ab initio calculation of the electronic structure of AB(12) (A=H-Ne) icosahedral clusters has been performed to investigate whether or not any kind of atoms can be contained stably in the icosahedral B-12 cage. It is found that H and Li are most likely to settle in B-12 in respect to interatomic distance, binding energy, and valence electron distribution. C is possibly allowed in respect to the highest occupied molecular orbital-lowest unoccupied molecular orbital gap. The result would give guidance in searching for a new material consisting of boron clusters. [S0163-1829(99)13927-4].