Estudos teóricos das propriedades estruturais de superfícies e nanopartículas metálicas.

Abstract

Surfaces and metallic nanoparticles represent a topic of increasing interest for introducing new and unique properties, mostly due to their small size and the interaction between the vacuum and the different chemical species involved. In the study of these alloys, experimental and theoretical techniques have been largely used in the determination of their structural and physical-chemical properties. This work focuses on the study and application of three different theoretical tools (two of them based following a semi-empirical approach (BFS and the RGL potential) and the other one based on Density Funcitonal Theory (DFT)) in the simulation of a diversity of sytems, that includes the structural determination of interfaces and the characterization of bimetallic nanoparticles. The results found were compared with experimental and theoretical data from the literature, and the good agreement obained showed that the used methodology was appropriate in most cases, and even the divergences were found to be important for the determination of its accuracy and limitations.