Energy barriers and re-bonding effects associated with the formation of Si di- and tri-interstitial clusters were examined using the pseudopotential plane wave technique. For both defects two distinctive metastable configurations were reported. The structural differences of these configurations, and the method of their formation from single interstitials, were elucidated in detail. The electronic bond topology using the quantum theory of atoms in molecules reveals that in general stronger bonds correspond to shorter interatomic distances. However, exceptions occur when the distances exceed the perfect bond distance (>2.5Å). Furthermore, no barrier exists during the capture of the interstitial during the formation process. This indicated a high probability of capture of a self-interstitial, once it wanders within a radius of 4.1Å of a defect cluster.

Dynamics of Self-Interstitial Cluster Formation in Silicon. M.P.Chichkine, M.M.De Souza: Physical Review B, 2002, 66[4], 045205 (6pp)