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