Density Functional Theory Study of Electric Fields Effect on Gold Nanoparticles

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Shirazian, Farzad | 2014

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Type of Document: M.Sc. Thesis
Language: Farsi
Document No: 45850 (09)
University: Sharif University of Technology
Department: Civil Engineering
Advisor(s): Khoei, Amir Reza; Shahsavari,Rozbeh
Abstract:
Unique properties of Gold at nanoscale have made it one of the most popular substances used in nanotechnology. The interaction of Gold and Thiolates is one of the most favorite fields of research. Extensive studies about this interaction have revealed the importance and usage of this system in future technology. Due to difficulties of experimentationat nanoscale, computer simulations arevery important. Although interatomic potentials lead to higher computational speeds, they have deficiencies in precise simulation of some phenomena. Ab-initio methods, such as density functional theory, provide powerful tools to increase the accuracy. In this research, the interaction of gold and thiolates has been studied. In addition, the effect of electric fields has been considered. Finding a way to affect the bond between gold and thiolates is one of the main objectives of this research which can be very beneficial for improving nanoscience, especially in nanomedicine. Drug delivery is one of the most important topics in nanomedicine. External stimuli such as electric fields can greatly help the development of this field
Keywords:
Gold Nanoparticle ; Electrical Field ; Density Functional Theory (DFT) ; Gold-Thiol Interaction

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