Influence of temperature on the interaction between Pd clusters and the TiO2 (110) surface |
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Authors: | San-Miguel M A Oviedo J Sanz J F |
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Affiliation: | Physical Chemistry Department, Faculty of Chemistry, University of Sevilla, c/o Professor García González, 1. 41012, Sevilla, Spain. smiguel@us.es |
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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. |
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