The large number of self-interstitials created during implantation mediate the fast transient diffusion of implanted B, leading to clustering. Sophisticated annealing strategies based upon knowledge of the formation energy of the clusters were required to achieve full activation of the implant. In recent years attempts were made to determine these data a priori from theoretical calculations. However, energy calculations alone were not sufficient to establish the key players in the clustering process of B. The present paper describes a systematic first-principles quantum mechanical study of the characteristic vibration frequencies of a large number of B–interstitial clusters (including possible configurational isomers).

Studies of Boron–Interstitial Clusters in Si. P.Deák, A.Gali, A.Sólyom, P.Ordejón, K.Kamarás, G.Battistig: Journal of Physics - Condensed Matter, 2003, 15[29], 4967-