Density functional theory studies were performed in order to investigate the mechanisms of B clustering. The reaction pathway for cluster formation was studied. The cluster, B3I2, was identified as being an intermediary in the formation of B3I-; a dominant cluster. The dimer method was found to be effective for finding transition states for complex systems. All of the steps identified so far were shown to be diffusion-limited.
Theoretical Studies of Self-Diffusion and Dopant Clustering in Semiconductors. B.P.Uberuaga, G.Henkelman, H.Jónsson, S.T.Dunham, W.Windl, R.Stumpf: Physica Status Solidi B, 2002, 233, 24-30