- Tytuł:
- Properties of ZnO and Zn(Cd)O Fullerene-Like Clusters with a Shell of Diamond-Like Structure with $ \text{sp}^{2}//\text{sp}^{3}$ Bonds
- Autorzy:
- Ovsiannikova, L.
- Powiązania:
- https://bibliotekanauki.pl/articles/1399133.pdf
- Data publikacji:
- 2013-11
- Wydawca:
- Polska Akademia Nauk. Instytut Fizyki PAN
- Tematy:
-
73.22.-f
78.55.Et
81.05.Dz
81.07.Bc - Opis:
- The structural, cohesive, and electronic properties of a fullerene-like $(ZnO)_{60}$ cluster with a shell of diamond-like structure with $\text{sp}^2//\text{sp}^3$ bonds have been investigated in comparison with those of clusters differing in geometry and composed of the equal number of ZnO structural units (clusters of fullerene, onion, and coordination tetrahedron) within the framework of the electron density hybride functional method (B3LYP) with a set of 6-31G(d) split valence basis functions. The fullerene-like $(ZnO)_{60}$ cluster is used as a model in an investigation of the change in the band-gap width (the decrease in the band-gap width is ≈ 0.2 eV) in the case of the substitution of Zn atoms by Cd atoms (20% of substitution) in the ZnO matrix in ZnCdO ternary structures.
- Źródło:
-
Acta Physica Polonica A; 2013, 124, 5; 862-864
0587-4246
1898-794X - Pojawia się w:
- Acta Physica Polonica A
- Dostawca treści:
- Biblioteka Nauki
Artykuł