A tight-binding model for B-B interactions was developed in order to study the stability of small B clusters in crystalline material. The model was developed by fitting the band-structure which was determined by performing local-density approximation calculations for periodic super-cells. This model was able to reproduce, quite accurately, the cohesive energy of free B clusters; as determined by self-consistent field and configuration-interaction calculations.

Tight-binding studies of the tendency for boron to cluster in c-Si - I P.B.Rasband, P.Clancy, B.W.Roberts: Journal of Applied Physics, 1998, 84[5], 2471-5