1. Investigation of the stability and charge states of vacancy in clusters Si_29 and Si_38
- Author
-
A. B. Normurodov, A. P. Mukhtarov, F. T. Umarova, M. Yu. Tashmetov, Sh. Makhkamov, and N. T. Sulaymonov
- Subjects
silicon nanoclusters ,charge ,vacancy ,non-conventional tight-binding method ,molecular dynamics ,Physics ,QC1-999 - 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.
- Published
- 2022
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