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Investigation of the stability and charge states of vacancy in clusters Si_29 and Si_38
- Source :
- Condensed Matter Physics, Vol 25, Iss 1, p 13301 (2022)
- Publication Year :
- 2022
- Publisher :
- Institute for Condensed Matter Physics, 2022.
-
Abstract
- Stability and charge states of vacancy in Si_29 and Si_38 clusters have been calculated by non-conventional tight-binding method and molecular dynamics. Based on the theoretical calculations, it was shown that the vacancy in pure dimerized clusters is unstable, while in hydrogenated Si_29H_24 and Si_38H_30 clusters it is stable, but leads to a distortion of its central part with the transition of symmetry from Td to C_3v and a change in the forbidden gap. The charges of cluster atoms in the presence of a vacancy are distributed so that all silicon atoms acquire a stable negative charge, which occurs due to the outflow of electrons of the central atom to the neighboring spheres.
Details
- Language :
- English
- ISSN :
- 1607324X and 22249079
- Volume :
- 25
- Issue :
- 1
- Database :
- Directory of Open Access Journals
- Journal :
- Condensed Matter Physics
- Publication Type :
- Academic Journal
- Accession number :
- edsdoj.8a039f28be41cfb18d6bae3a517b63
- Document Type :
- article
- Full Text :
- https://doi.org/10.5488/CMP.25.13301