IMIT 21220
INSTITUTO DE MODELADO E INNOVACION TECNOLOGICA
Unidad Ejecutora - UE
artículos
Título:
Study of geometries and electronic properties of AgSin clusters using DFT/TB.
Autor/es:
DANIEL H. ZIELLA; M. CRISTINA CAPUTO; PATRICIO F. PROVASI
Revista:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Editorial:
JOHN WILEY & SONS INC
Referencias:
Año: 2011 vol. 111 p. 1680 - 1693
ISSN:
0020-7608
Resumen:
We present a theoretical study of the structures of silver silicon clusters, AgSi$_n$, $n=1-15$, 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 to those obtained when replacing the silver atom by different metals. Our results are checked against experimental measurements when available.
