Preferences help
enabled [disable] Abstract
Number of results
2012 | 122 | 6 | 1062-1064
Article title

Model and Properties of Fullerene-Like and Wurtzite-Like ZnO and Zn(Cd)O Clusters

Title variants
Languages of publication
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.
  • Frantsevich Institute for Problems of Materials Science, NASU, Kiev, Ukraine
  • 1. A. Zaoui, M. Zaoui, S. Kacimi, A. Boukortt, B. Bouhafs, Mater. Chem. Phys. 120, 98 (2010)
  • 2. I. Shtepliuk, G. Lashkarev, O. Khyzhun, B. Kowalski, A. Reszka, V. Khomyak, V. Lazorenko, I. Timofeeva, Acta Phys. Pol. A 120, 914 (2011)
  • 3. V.V. Pokropivny, L.I. Ovsyannikova, Phys. Solid State 49, 535 (2007)
  • 4. Z. Zhu, A. Chutia, R. Sahnoun, M. Koyama, H. Tsuboi, N. Hatakeyama, A. Endou, H. Takaba, M. Kubo, C. Del Caprio, A. Miyamoto, Jpn. J. Appl. Phys. 47, 2999 (2008)
  • 5. A. Jain, V. Kumar, Y. Kawazoe, Comput. Mater. Sci. 36, 258 (2006)
  • 6. V.Ya. Shevchenko, A.E. Madison, Fiz. Khim. Stekla 32, 118 (2006)
  • 7. A.N. Enyashin, A.L. Ivanovskii, Fiz. Tverd. Tela. 49, 378 (2007)
  • 8. B.E. Douglas, S.-M. Ho, Structure and Chemistry of Crystalline Solids, Springer Science+Business Media, Pittsburgh 2006
  • 9. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S.J. Su, T.L. Windus, M. Dupuis, J.A. Montgomery, J. Comput. Chem. 14, 1347 (1993)
  • 10. S. Portmann, H.-P. Lüthi, Chimia 54, 766 (2000)
Document Type
Publication order reference
YADDA identifier
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.