- Tytuł:
- Structure and Relative Stability of Si$\text{}_{n}$ (n=10-16) Clusters
- Autorzy:
-
Mahtout, S.
Belkhir, M. A. - Powiązania:
- https://bibliotekanauki.pl/articles/2046815.pdf
- Data publikacji:
- 2006-06
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
36.40.-c
61.43.Bn
61.46.+w
68.35.Bs - Opis:
- Ab initio molecular dynamics simulated annealing technique coupled with density functional theory in the local density approximation implemented in Spanish initiative for electronic simulations with thousands of atoms method is employed to search the ground state geometries of silicon clusters containing 10-16 atoms. We found a number of new isomers which are not previously reported. The atoms in all these clusters exhibit pronounced preference for residing on the surface. The binding energies increase while the highest occupied-lowest unoccupied molecular orbital gap generally decreases with the increase in clusters size.
- Źródło:
-
Acta Physica Polonica A; 2006, 109, 6; 685-693
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł