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Investigation of the stability and charge states of vacancy in clusters Si_29 and Si_38

Authors :
A. B. Normurodov
A. P. Mukhtarov
F. T. Umarova
M. Yu. Tashmetov
Sh. Makhkamov
N. T. Sulaymonov
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