Modelización de propiedades estructurales y electrónicas en nanoagregados neutros de oro

Abstract

The main objective of this Final Degree Project is to obtain the minimum energy structures of neutral gold aggregates in the size range between N = 17 and 41 atoms. In addition, the stability of the structures found and certain electronic properties are studied. To this end, a first-principles calculation based on Density Functional Theory (DFT) has been employed and implemented in the SIESTA code. This has allowed an exhaustive sampling of the potential energy surface to find the lowest energy structure for each aggregate size, thus extending and improving the theoretical results published to date. In addition, experimental measurements of mass spectra have been successfully reproduced, providing a basis for the results obtained.