Interactions between neutral self-interstitials were studied by using ab initio tight-binding molecular dynamics simulations, and periodic super-cells which contained 64 to 216 atoms. A number of configurations with 3 or more self-interstitials was found, and the lowest-energy ones were compared. The binding energy of In relative to In-1 + I showed that the first so-called magic number was I3. The potential energy surfaces of aggregates of 3 or more interstitials exhibited several minima; leading to a range of metastable configurations.

Molecular-Dynamics Studies of Self-Interstitial Aggregates in Si M.Gharaibeh, S.K.Estreicher, P.A.Fedders: Physica B, 1999, 273-274, 532-4