Molecular-dynamics studies of self-interstitial aggregates in Si

Citation
M. Gharaibeh et al., Molecular-dynamics studies of self-interstitial aggregates in Si, PHYSICA B, 274, 1999, pp. 532-534
Citations number
15
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICA B
ISSN journal
09214526 → ACNP
Volume
274
Year of publication
1999
Pages
532 - 534
Database
ISI
SICI code
0921-4526(199912)274:<532:MSOSAI>2.0.ZU;2-J
Abstract
The interactions between neutral self-interstitials in silicon are studied using ab initio tight-binding molecular-dynamics simulations in periodic su percells 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 I-n relative to In-1 + I show that the f irst 'magic number' (particularly stable aggregate) is I-3. The potential e nergy surfaces for aggregates of three or more I's have several local minim a, leading to a range of metastable configurations. (C) 1999 Elsevier Scien ce B.V. All rights reserved.