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Identifier 000431215
Title Multi-scale simulations of gold nanoparticles
Alternative Title Προσομοιώσεις πολλαπλής κλίμακας για μεταλλικά νανοσωματίδια
Author Μπουμπάκη, Αγγελική
Thesis advisor Ρεμεδιάκης, Ιωάννης
Reviewer Κοπιδάκης, Γεώργιος
Χαρμανδάρης, Ευάγγελος
Abstract Gold is a well-known precious metal that has been used in jewelry and coins since ancient times. Being the noblest of all metals, it is resistant to oxidation and corrosion. Gold nanoparticles show several interesting properties, such as changing color depending their size and shape and good activity as chemical reaction catalysts. Both their size and shape have key role in the efficiency of Au as catalysts. The present master thesis presents a theoretical study of the relationship between structure and properties for gold nanoparticles. Using several different interatomic potentials and a continuum model, we calculate the surface energies of (111), (100) and (110) surfaces in good agreement to other theoretical calculations found in the literature. We then construct models of nanoparticles of high symmetry and more specifically cubic, octahedral and rhombic dodecahedral nanoparticles in several sizes. The purpose of this study is to understand the role of the nanoparticle’ s geometry on its properties and calculate the energies that determine the shape of these nanoparticles and provide for the first time calculations for edge and vertex energies of gold nanoparticles performed using a new atomistic model we developed.
Language English
Issue date 2020
Collection   Faculty/Department--Faculty of Sciences and Engineering--Department of Materials Science and Technology--Post-graduate theses
  Type of Work--Post-graduate theses
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