RT info:eu-repo/semantics/masterThesis
T1 Structural and electronic properties of small anionic magnesium clusters
A1 Faustino Iturbe, Ainhoa
A2 Universidad de Valladolid. Facultad de Ciencias
K1 Density functional theory
K1 Clusters
K1 Magnesium
AB The main objective of this Master DegreeWork is to analyze the structural and electronic propertiesof small magnesium cluster anions employing computational techniques, and to reproduce and interpretexperimental measurements reported for this physical system. In a first step, we will locate the globalminimum structures of Mg-N cluster anions wirh N = 3 - 38 atoms, by employing first-principles (ab initio) computational techniques based on DFT (Density Functional Theory) as a method to solve theelectronic problem. Our theoretical stabilities succeed in reproducing the relative cluster abundancesmeasured by mass spectroscopy techniques. Finally, we report a detailed analysis of several electronicindicators (ionization potential, band gap, density of electronic states, etc.), aimed at reproducingexperimental photoemission spectra and assessing the evolution of metallic behavior in Mg clustersof increasing size. In general, we conclude that our theoretical results are in good agreement withexperimental measurements.
YR 2020
FD 2020
LK http://uvadoc.uva.es/handle/10324/43521
UL http://uvadoc.uva.es/handle/10324/43521
LA eng
NO Departamento de Física Teórica, Atómica y Óptica
DS UVaDOC
RD 25-abr-2024