2017-07-182017-07-182007-08-06San 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), 066102-1-066102-6.0031-9007 (impreso)1079-7114 (electrónico)http://hdl.handle.net/11441/62637The 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.application/pdfengAttribution-NonCommercial-NoDerivatives 4.0 Internacionalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/articleinfo:eu-repo/semantics/openAccess10.1103/PhysRevLett.99.066102