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Identifier

000384253

Title

Θεωρητική μελέτη αλκανοθειολών προσροφημένων σε περίπλοκες επιφάνειες χρυσού

Alternative Title

Theoritical study of alkanethiols absorbed on complex gold surfaces

Author

Κωτσοπούλου, Γιώτα

Thesis advisor

Ρεμεδιάκης, Ιωάννης

Reviewer

Χαρμανδάρης, Ευάγγελος
Λοπιδάκης, Γεώργιος

Abstract

In this master thesis a range of computational simulations of quantum and molecular mechanics based on density functional theory [Density Functional Theory (DFT)] and Simulated Annealing method, in order to study the properties of alkanethiols adsorbed at gold surfaces and the parameterization of sulphur-gold interaction are presented. We firstly study the surfaces of gold (100), (110), (111) and (211), using the Density Functional Theory (DFT) as implemented in the GPAW/ASE code, in terms of their structure and properties. Then we calculated the adsorption energy of SH molecule on gold surfaces (111) and (211). Finally attempted to develop a classical atomistic force field to describe the interaction between sulfur and gold surfaces, using DFT data. The above procedure was implemented through an optimization algorithm which was based on the Simulated Annealing method.

Language

Greek

Subject

Absorption energy

Density functional theory

Simulated annealing

Θεωρία συναρτησιακού πυκνότητας

Προσομοιωμένη ανόπτηση

Προσρόφηση

Issue date

2014-03-28

Collection