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

 

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Opened Access Influence of temperature on the interaction between Pd clusters and the TiO2 (110) surface
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Author: San Miguel Barrera, Miguel Ángel
Oviedo López, Jaime
Fernández Sanz, Javier
Department: Universidad de Sevilla. Departamento de Química Física
Date: 2007-08-06
Published in: Physical Review Letters, 99 (6), 066102-1-066102-6.
Document type: Article
Abstract: 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.
Cite: 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.
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URI: http://hdl.handle.net/11441/62637

DOI: 10.1103/PhysRevLett.99.066102

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