Details

Autor(en) / Beteiligte

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

Titel

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

Ist Teil von

• Condensed matter physics, 2022-03, Vol.25 (1), p.13301

Ort / Verlag

Institute for Condensed Matter Physics

Erscheinungsjahr

2022

Link zum Volltext

Quelle

Free E-Journal (出版社公開部分のみ）

Beschreibungen/Notizen

• 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.