- Tytuł:
- Model and Properties of Fullerene-Like and Wurtzite-Like ZnO and Zn(Cd)O Clusters
- Autorzy:
- Ovsiannikova, L.
- Powiązania:
- https://bibliotekanauki.pl/articles/1409333.pdf
- Data publikacji:
- 2012-12
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
73.22.-f
78.55.Et
81.05.Dz
81.07.Bc - Opis:
- The electronic structure of the ground state of fullerene-like and wurtzite-like $Zn_{n}O_{n}$ and $Zn_{n - x}Cd_{x}O_{n}$ clusters has been investigated by computer physics methods. A relative evaluation of the stability and band gap width of clusters depending on the number of atoms in the cluster and its geometry has been performed. The model of a fullerene-like $(ZnO)_{60}$ particle with a mixed $sp^3//sp^2$ type of bonds has been constructed. A $(ZnO)_{12}$ cluster of $T_{h}$ symmetry was taken as a base of the model. Within the framework of the B3LYP electron density hybrid functional method with a set of 3-21G(d) split valence basis functions, a numerical investigation of the influence of the incorporation of cadmium (33%) into the ZnO matrix on the electronic structure and the band gap width has been performed.
- Źródło:
-
Acta Physica Polonica A; 2012, 122, 6; 1062-1064
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki