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: email@example.com
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
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.