The interactions between neutral self-interstitials in silicon are studied using ab initio tight-binding molecular-dynamics simulations in periodic supercells containing 64 up to 216 Si atoms. A number of configurations with three or more self-interstitials are found, and the lowest-energy ones are discussed. The binding energies of In relative to In-1+I show that the first `magic number' (particularly stable aggregate) is I3. The potential energy surfaces for aggregates of three or more I's have several local minima, leading to a range of metastable configurations.
|Number of pages||3|
|Journal||Physica B: Condensed Matter|
|State||Published - Dec 15 1999|
|Event||Proceedings of the 1999 20th International Conference on Defects in Semiconductors (ICDS-20) - Berkeley, CA, USA|
Duration: Jul 26 1999 → Jul 30 1999