Resumen de Theoretical study of the surface properties of crystalline and amorphous silica polymorphs
Silica is one of the most abundant minerals on the earth's crust, with many interesting applications in chemistry, medicine, material science and engineering. In all these fields the surfaces more than the bulk determine the behavior of silica since they represent the interface between the mineral and the external environment. However, a good knowledge of surface functionalities, at the atomistic level, is still largely unknown. This thesis uses state-of-the-art periodic computational techniques to analyze the surface properties of both crystalline and amorphous high-density silica polymorphs. Results highlight that that major differences between different crystallographic planes and polymorphs arise from the H-bond patterns at the surface, which largely determine the adsorption properties and reactivity of these materials
