Study of geometries and electronic properties of AgSin clusters using DFT/TB

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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...

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Autor principal: Ziella, D.H
Otros Autores: Caputo, María Cristina, Provasi, P.F
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2011
Acceso en línea:Registro en Scopus
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Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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100 1 |a Ziella, D.H. 
245 1 0 |a Study of geometries and electronic properties of AgSin clusters using DFT/TB 
260 |c 2011 
270 1 0 |m Caputo, M. C.; Department of Physics, Universidad de Buenos Aires and IFIBA, Ciudad Universitaria, Capital, Argentina; email: caputo@df.uba.ar 
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506 |2 openaire  |e Política editorial 
520 3 |a 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.  |l eng 
593 |a Department of Physics, Universidad de Buenos Aires and IFIBA, Ciudad Universitaria, Capital, Argentina 
593 |a Department of Physics, University of Northeast, Av. Libertad 5500, Corrientes, Argentina 
690 1 0 |a DFTB 
690 1 0 |a DOPED-SILICON CLUSTERS 
690 1 0 |a POLARIZABILITIES 
690 1 0 |a RANDOM SEARCH 
690 1 0 |a DENSITY FUNCTIONAL TIGHT BINDING METHOD 
690 1 0 |a DFTB 
690 1 0 |a DOPED-SILICON CLUSTERS 
690 1 0 |a EXPERIMENTAL MEASUREMENTS 
690 1 0 |a POLARIZABILITIES 
690 1 0 |a RANDOM SEARCH 
690 1 0 |a SILICON CLUSTERS 
690 1 0 |a THEORETICAL STUDY 
690 1 0 |a ELECTRONIC PROPERTIES 
690 1 0 |a CRYSTAL ATOMIC STRUCTURE 
700 1 |a Caputo, María Cristina 
700 1 |a Provasi, P.F. 
773 0 |d 2011  |g v. 111  |h pp. 1680-1693  |k n. 7-8  |p Int J Quantum Chem  |x 00207608  |w (AR-BaUEN)CENRE-16  |t International Journal of Quantum Chemistry 
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856 4 0 |u https://doi.org/10.1002/qua.22815  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_00207608_v111_n7-8_p1680_Ziella  |y Handle 
856 4 0 |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v111_n7-8_p1680_Ziella  |y Registro en la Biblioteca Digital 
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963 |a VARI 
999 |c 84622 

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