Construction of semiclassical interatomic B–B pair potential to characterize all-boron nanomaterials

Abstract

The semiclassical boron–boron interatomic pair potential is constructed in an integral form allowing its converting into the analytical one. It is an ab initio B–B potential free of any semiempirical adjusting parameters, which would serve as an effective tool for the theoretical characterization of all-boron and boron-rich nanomaterials.