Volume 50, Number 5, June I 2000
|Page(s)||608 - 614|
|Section||Condensed matter: structure, mechanical and thermal properties|
|Published online||01 September 2002|
Evolution of energetics and bonding of compact self-interstitial clusters in Si
IRRMA - Ecublens, 1015 Lausanne, Switzerland
2 INFM and Dipartimento di Fisica, Università di Cagliari 09042 Monserrato (CA), Italy
3 CNR-CSRSRC - via Golgi 19, 20133 Milano, Italy
4 CASPUR - Piazzale A. Moro 5, 00185 Roma, Italy
Corresponding author: firstname.lastname@example.org
Accepted: 27 March 2000
The growth of self-interstitial clusters in crystalline Si is investigated by semi-empirical tight-binding molecular dynamics. The equilibrium configuration of each n-interstitial cluster has been obtained by adding one more dumbbell defect to the previously relaxed SI cluster in the series. We find an evolutionary path from compact (n<5) to elongated clusters. We relate the shape evolution of clusters to the changes in their atomic coordination and bonding properties, using first principles structure calculations and a topological analysis of their associated electron densities.
PACS: 61.72.Bb – Theories and models of crystal defects / 61.72.Ji – Point defects (vacancies, interstitials, color centers, etc.) and defect clusters / 71.15.Fv – Atomic- and molecular-orbital methods (including tight-binding approximation, valence-bond method, etc.)
© EDP Sciences, 2000
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