RT info:eu-repo/semantics/bachelorThesis
T1 Modelización de propiedades estructurales y electrónicas en nanoagregados neutros de oro
A1 Barrios Martínez, Manuel
A2 Universidad de Valladolid. Facultad de Ciencias
K1 Oro
K1 Nano-agregados
K1 DFT
K1 SIESTA
AB The main objective of this Final Degree Project is to obtain the minimum energy structuresof neutral gold aggregates in the size range between N = 17 and 41 atoms. In addition, thestability of the structures found and certain electronic properties are studied.To this end, a first-principles calculation based on Density Functional Theory (DFT) has beenemployed and implemented in the SIESTA code. This has allowed an exhaustive sampling ofthe potential energy surface to find the lowest energy structure for each aggregate size, thusextending and improving the theoretical results published to date. In addition, experimentalmeasurements of mass spectra have been successfully reproduced, providing a basis for theresults obtained.
YR 2023
FD 2023
LK https://uvadoc.uva.es/handle/10324/63494
UL https://uvadoc.uva.es/handle/10324/63494
LA spa
NO Departamento de Física Teórica, Atómica y Óptica
DS UVaDOC
RD 07-ago-2024