Diseño Molecular Asistido por Computadora: Aplicación al Diseño de Cúmulos Mixtos de Silicio-Germanio

Abstract

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.