Artículo
Ziella, D.H.; Caputo, M.C.; Provasi, P.F. "Study of geometries and electronic properties of AgSin clusters using DFT/TB" (2011) International Journal of Quantum Chemistry. 111(7-8):1680-1693
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Abstract:
We present a theoretical study of the structures of silver silicon clusters, AgSin, n = 1-15, using density functional tight binding methods. We discuss in detail the search for silicon clusters stabilized by silver dopage, their dissociation paths, and electronic properties. We also investigate the properties of silver encapsulated structures and compare them with those obtained when replacing the silver atom by different metals. Our results are checked against experimental measurements when available. © 2010 Wiley Periodicals, Inc.
Registro:
| Documento: | Artículo |
| Título: | Study of geometries and electronic properties of AgSin clusters using DFT/TB |
| Autor: | Ziella, D.H.; Caputo, M.C.; Provasi, P.F. |
| Filiación: | Department of Physics, Universidad de Buenos Aires and IFIBA, Ciudad Universitaria, Capital, Argentina Department of Physics, University of Northeast, Av. Libertad 5500, Corrientes, Argentina |
| Palabras clave: | DFTB; doped-silicon clusters; polarizabilities; random search; Density functional tight binding method; DFTB; doped-silicon clusters; Experimental measurements; polarizabilities; random search; Silicon clusters; Theoretical study; Electronic properties; Crystal atomic structure |
| Año: | 2011 |
| Volumen: | 111 |
| Número: | 7-8 |
| Página de inicio: | 1680 |
| Página de fin: | 1693 |
| DOI: | http://dx.doi.org/10.1002/qua.22815 |
| Título revista: | International Journal of Quantum Chemistry |
| Título revista abreviado: | Int J Quantum Chem |
| ISSN: | 00207608 |
| CODEN: | IJQCB |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v111_n7-8_p1680_Ziella |
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Citas:
---------- APA ----------
Ziella, D.H., Caputo, M.C. & Provasi, P.F. (2011) . Study of geometries and electronic properties of AgSin clusters using DFT/TB. International Journal of Quantum Chemistry, 111(7-8), 1680-1693.http://dx.doi.org/10.1002/qua.22815
---------- CHICAGO ----------
Ziella, D.H., Caputo, M.C., Provasi, P.F. "Study of geometries and electronic properties of AgSin clusters using DFT/TB" . International Journal of Quantum Chemistry 111, no. 7-8 (2011) : 1680-1693.http://dx.doi.org/10.1002/qua.22815
---------- MLA ----------
Ziella, D.H., Caputo, M.C., Provasi, P.F. "Study of geometries and electronic properties of AgSin clusters using DFT/TB" . International Journal of Quantum Chemistry, vol. 111, no. 7-8, 2011, pp. 1680-1693.http://dx.doi.org/10.1002/qua.22815
---------- VANCOUVER ----------
Ziella, D.H., Caputo, M.C., Provasi, P.F. Study of geometries and electronic properties of AgSin clusters using DFT/TB. Int J Quantum Chem. 2011;111(7-8):1680-1693.http://dx.doi.org/10.1002/qua.22815
