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STRUCTURAL, ELECTRONIC, VIBRATIONAL AND THERMODYNAMICAL PROPERTIES OF SURFACES AND NANOPARTICLES

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Date Issued:
2010
Abstract/Description:
The main focus of the thesis is to have better understanding of the atomic and electronic structures, vibrational dynamics and thermodynamics of metallic surfaces and bi-metallic nanoparticles (NPs) via a multi-scale simulational approach. The research presented here involves the study of the physical and chemical properties of metallic surfaces and NPs that are useful to determine their functionality in building novel materials. The study follows the ÂÂ"bottom-upÂÂ" approach for which the knowledge gathered at the scale of atoms and NPs serves as a base to build, at the macroscopic scale, materials with desired physical and chemical properties. We use a variety of theoretical and computational tools with different degrees of accuracy to study problems in different time and length scales. Interactions between the atoms are derived using both Density Functional Theory (DFT) and Embedded Atom Method (EAM), depending on the scale of the problem at hand. For some cases, both methods are used for the purpose of comparison. For revealing the local contributions to the vibrational dynamics and thermodynamics for the systems possessing site-specific environments, a local approach in real-space is used, namely Real Space GreenÂÂ's Function method (RSGF). For simulating diffusion of atoms/clusters and growth on metal surfaces, Molecular Statics (MS) and Molecular Dynamics (MD) methods are employed.
Title: STRUCTURAL, ELECTRONIC, VIBRATIONAL AND THERMODYNAMICAL PROPERTIES OF SURFACES AND NANOPARTICLES.
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Name(s): Yildirim, Handan, Author
Rahman, Talat S., Committee Chair
University of Central Florida, Degree Grantor
Type of Resource: text
Date Issued: 2010
Publisher: University of Central Florida
Language(s): English
Abstract/Description: The main focus of the thesis is to have better understanding of the atomic and electronic structures, vibrational dynamics and thermodynamics of metallic surfaces and bi-metallic nanoparticles (NPs) via a multi-scale simulational approach. The research presented here involves the study of the physical and chemical properties of metallic surfaces and NPs that are useful to determine their functionality in building novel materials. The study follows the ÂÂ"bottom-upÂÂ" approach for which the knowledge gathered at the scale of atoms and NPs serves as a base to build, at the macroscopic scale, materials with desired physical and chemical properties. We use a variety of theoretical and computational tools with different degrees of accuracy to study problems in different time and length scales. Interactions between the atoms are derived using both Density Functional Theory (DFT) and Embedded Atom Method (EAM), depending on the scale of the problem at hand. For some cases, both methods are used for the purpose of comparison. For revealing the local contributions to the vibrational dynamics and thermodynamics for the systems possessing site-specific environments, a local approach in real-space is used, namely Real Space GreenÂÂ's Function method (RSGF). For simulating diffusion of atoms/clusters and growth on metal surfaces, Molecular Statics (MS) and Molecular Dynamics (MD) methods are employed.
Identifier: CFE0003064 (IID), ucf:48300 (fedora)
Note(s): 2010-05-01
Ph.D.
Sciences, Department of Physics
Doctorate
This record was generated from author submitted information.
Subject(s): Phonons
Thermodynamics
Diffusion
Strain
Bimetallic Nanoparticles
Manipulation of Atoms and Clusters
Molecular Dynamics
Density Functional Theory
Persistent Link to This Record: http://purl.flvc.org/ucf/fd/CFE0003064
Restrictions on Access: public
Host Institution: UCF

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