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Título: Electronic effects on melting: Comparison of aluminum cluster anions and cations
Autor: Starace, Anne K.
Neal, Colleen M.
Cao, Baopeng
Jarrold, Martin F.
Aguado, Andrés
López, José Manuel
Año del Documento: 2009
Editorial: American Institute of Physics
Descripción: Producción Científica
Documento Fuente: Journal of Chemical Physics, v. 131, n. 4 (2009), p.1- 11
Resumen: Heat capacities have been measured as a function of temperature for aluminum cluster anions with 35–70 atoms. Melting temperatures and latent heats are determined from peaks in the heat capacities; cohesive energies are obtained for solid clusters from the latent heats and dissociation energies determined for liquid clusters. The melting temperatures, latent heats, and cohesive energies for the aluminum cluster anions are compared to previous measurements for the corresponding cations. Density functional theory calculations have been performed to identify the global minimum energy geometries for the cluster anions. The lowest energy geometries fall into four main families: distorted decahedral fragments, fcc fragments, fcc fragments with stacking faults, and “disordered” roughly spherical structures. The comparison of the cohesive energies for the lowest energy geometries with the measured values allows us to interpret the size variation in the latent heats. Both geometric and electronic shell closings contribute to the variations in the cohesive energies (and latent heats), but structural changes appear to be mainly responsible for the large variations in the melting temperatures with cluster size. The significant charge dependence of the latent heats found for some cluster sizes indicates that the electronic structure can change substantially when the cluster melts.
Materias (normalizadas): Líquidos-Propiedades térmicas
Sólidos-Propiedades eléctricas
Revisión por Pares: SI
DOI: 10.1063/1.3157263
Version del Editor: http://dx.doi.org/10.1063/1.3157263
Propietario de los Derechos: © Todos los derechos reservados
Idioma: eng
URI: http://uvadoc.uva.es/handle/10324/2452
Derechos: info:eu-repo/semantics/restrictedAccess
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