Issue |
Europhys. Lett.
Volume 50, Number 5, June I 2000
|
|
---|---|---|
Page(s) | 608 - 614 | |
Section | Condensed matter: structure, mechanical and thermal properties | |
DOI | https://doi.org/10.1209/epl/i2000-00313-4 | |
Published online | 01 September 2002 |
Evolution of energetics and bonding of compact self-interstitial clusters in Si
1
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: luciano.colombo@dsf.unica.it
Received:
18
November
1999
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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