Título
Diseño Molecular Asistido por Computadora: Aplicación al Diseño de Cúmulos Mixtos de Silicio-Germanio
Autor
ZEFERINO GOMEZ SANDOVAL
JUVENCIO ROBLES GARCIA
Nivel de Acceso
Acceso Abierto
Materias
INGENIERÍA Y TECNOLOGÍA - (CTI) Silicon - ([Acta Universitaria. Multidisciplinary Scientific Journal. Vol 17 No 2 (2007), ISSN: 2007-9621]) - ([Acta Universitaria. Multidisciplinary Scientific Journal. Vol 17 No 2 (2007), ISSN: 2007-9621]) Germanium - ([Acta Universitaria. Multidisciplinary Scientific Journal. Vol 17 No 2 (2007), ISSN: 2007-9621]) - ([Acta Universitaria. Multidisciplinary Scientific Journal. Vol 17 No 2 (2007), ISSN: 2007-9621]) Cluster - ([Acta Universitaria. Multidisciplinary Scientific Journal. Vol 17 No 2 (2007), ISSN: 2007-9621]) - ([Acta Universitaria. Multidisciplinary Scientific Journal. Vol 17 No 2 (2007), ISSN: 2007-9621]) Semiconductor - ([Acta Universitaria. Multidisciplinary Scientific Journal. Vol 17 No 2 (2007), ISSN: 2007-9621]) - ([Acta Universitaria. Multidisciplinary Scientific Journal. Vol 17 No 2 (2007), ISSN: 2007-9621]) Computational chemistry - ([Acta Universitaria. Multidisciplinary Scientific Journal. Vol 17 No 2 (2007), ISSN: 2007-9621]) - ([Acta Universitaria. Multidisciplinary Scientific Journal. Vol 17 No 2 (2007), ISSN: 2007-9621])
Resumen o descripción
In this work, electronic structure calculations have been performed to obtain the minimum potential energy structures of pure and mixed silicon-germanium clusters (cluster size within 2-6 atoms). Furthermore the electronic structure and various physical and chemical properties are studied. Properties useful for electronics applications, like heat of formation, ionization potentials, electron affinity, absolute hardness, electronegativity, hybridization, vibrational frequencies, fragmentation and bond dissociation energy of these silicon-germanium clusters are discussed. Thereafter, the evolution of the mixed clusters geometries with increasing germanium composition is also discussed. The most stable mixed silicon-germanium clusters are predicted for four and six atoms components and some with nuclearity equal to five such as SiGe4, Si2Ge3, and Si3Ge2.
Editor
Universidad de Guanajuato
Fecha de publicación
9 de febrero de 2012
Tipo de publicación
Artículo
Versión de la publicación
Versión publicada
Recurso de información
Formato
application/pdf
application/pdf
Fuente
Acta Universitaria. Multidisciplinary Scientific Journal. Vol 17 No 2 (2007)
ISSN: 2007-9621
Idioma
Español
Relación
http://www.actauniversitaria.ugto.mx/index.php/acta/article/view/161
Repositorio Orígen
Repositorio Institucional de la Universidad de Guanajuato
Descargas
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