Repositorio de producción científica de la Universidad de Sevilla

Influence of temperature on the interaction between Pd clusters and the TiO2 (110) surface

Opened Access Influence of temperature on the interaction between Pd clusters and the TiO2 (110) surface

Citas

buscar en

Estadísticas
Icon
Exportar a
Autor: San Miguel Barrera, Miguel Ángel
Oviedo López, Jaime
Fernández Sanz, Javier
Departamento: Universidad de Sevilla. Departamento de Química Física
Fecha: 2007-08-06
Publicado en: Physical Review Letters, 99 (6), 066102-1-066102-6.
Tipo de documento: Artículo
Resumen: The behavior of a Pd nanocluster on the rutile TiO2 (110) surface has been analyzed by extensive first principles molecular dynamics simulations between 100 K and 1073 K. Calculations predict a steep change in the morphological and electronic cluster structure around 800 K in excellent agreement with previous experimental evidence. At low temperature, the cluster geometry is mainly controlled by the substrate structure; however, upon the transition temperature, the cluster-substrate interaction decreases appreciably, and the cluster adopts a geometry more stable in vacuum and becomes metallic. These results illustrate at an atomistic level the influence of temperature on the geometrical and electronic properties of oxide-supported clusters.
Cita: San Miguel Barrera, M.Á., Oviedo López, J. y Fernández Sanz, J. (2007). Influence of temperature on the interaction between Pd clusters and the TiO2 (110) surface. Physical Review Letters, 99 (6), 066102-1-066102-6.
Tamaño: 355.9Kb
Formato: PDF

URI: http://hdl.handle.net/11441/62637

DOI: 10.1103/PhysRevLett.99.066102

Ver versión del editor

Mostrar el registro completo del ítem


Esta obra está bajo una Licencia Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 Internacional

Este registro aparece en las siguientes colecciones