Show/Hide Menu
Hide/Show Apps
Logout
Türkçe
Türkçe
Search
Search
Login
Login
OpenMETU
OpenMETU
About
About
Open Science Policy
Open Science Policy
Open Access Guideline
Open Access Guideline
Postgraduate Thesis Guideline
Postgraduate Thesis Guideline
Communities & Collections
Communities & Collections
Help
Help
Frequently Asked Questions
Frequently Asked Questions
Guides
Guides
Thesis submission
Thesis submission
MS without thesis term project submission
MS without thesis term project submission
Publication submission with DOI
Publication submission with DOI
Publication submission
Publication submission
Supporting Information
Supporting Information
General Information
General Information
Copyright, Embargo and License
Copyright, Embargo and License
Contact us
Contact us
Structural properties of homonuclear and heteronuclear atomic clusters : Monte Carlo simulation study
Download
index.pdf
Date
2006
Author
Dugan, Nazım
Metadata
Show full item record
Item Usage Stats
232
views
92
downloads
Cite This
In this thesis study, a new method for finding the optimum geometries of atomic nanoparticles has been developed by modifying the well known diffusion Monte Carlo method which is used for electronic structure calculations of quantum mechanical systems. This method has been applied to homonuclear and heteronuclear atomic clusters with the aim of both testing the method and studying various properties of atomic clusters such as radial distribution of atoms and coordination numbers. Obtained results have been compared with the results obtained by other methods such as classical Monte Carlo and molecular dynamics. It has been realized that this new method usually finds local minima when it is applied alone and some techniques to escape from local minima on the potential energy surface have been developed. It has been concluded that these techniques of escaping from local minima are key factors in the global optimization procedure.
Subject Keywords
Atomic Physics.
,
Constitution and Properties of Matter.
URI
http://etd.lib.metu.edu.tr/upload/12607475/index.pdf
https://hdl.handle.net/11511/16310
Collections
Graduate School of Natural and Applied Sciences, Thesis
Suggestions
OpenMETU
Core
Investigation of electromigration induced hillock and edge void dynamics on the interconnect surface by computer simulation
Çelik, Aytaç; Oğurtanı, Tarık Ö.; Department of Metallurgical and Materials Engineering (2004)
The Electromigration-induced failure of metallic interconnects is a complicated process, which involves flux divergence, vacancy and atom accumulation with or without compositional variations, void and hillocks nucleation, growth and shape changes. Hillocks and surface void dynamics in connection with the critical morphological evaluation have been investigated in order to understand the conditions under which premature failure of metallic thin interconnects occur. In this thesis, an interconnect is idealiz...
Adsorption of gold atoms on anatase TiO2 (100)-1x1 surface
Vural, Kıvılcım Başak; Ellialtıoğlu, Süleyman Şinasi; Department of Physics (2009)
In this work the electronic and structural properties of anatase TiO2 (100) surface and gold adsorption have been investigated by using the first-principles calculations based on density functional theory (DFT). TiO2 is a wide band-gap material and to this effects it finds numerous applications in technology such as, cleaning of water, self-cleaning, coating, solar cells and so on. Primarily, the relation between the surface energy of the anatase (100)-1x1 phase and the TiO2-layers is examined. After an app...
Density functional theory investigation of TiO2 anatase nanosheets
Sayın, Ceren Sibel; Toffoli, Hande; Department of Physics (2009)
In this thesis, the electronic properties of nanosheets derived from TiO2 anatase structure which acts as a photocatalyst, are investigated using the density functional theory. We examine bulk constrained properties of the nanosheets derived from the (001) surface and obtain their optimized geometries. We investigate properties of lepidocrocite-type TiO2 nanosheets and nanotubes of different sizes formed by rolling the lepidocrocite nanosheets. We show that the stability and the band gaps of the considered ...
Structural Properties of ZnO Nanotubes Under Uniaxial Strain: Molecular Dynamics Simulations
Kilic, Mehmet Emin; Erkoç, Şakir (2013-10-01)
Structural properties of zinc oxide nanotubes with zigzag, armchair and chiral geometries have been investigated by performing classical molecular dynamics simulations. An atomistic potential energy function has been used to represent the interactions among the atoms. Strain has been applied to the generated ZnO nanostructures along their length, which has been realized at two different temperatures, 1 K and 300 K. It has been found that ZnO nanostructures following strain application undergo a structural c...
Segregation formation, thermal and electronic properties of ternary cubic CdZnTe clusters: MD simulations and DFT calculations
KURBAN, MUSTAFA; Erkoç, Şakir (Elsevier BV, 2017-04-01)
Surface and core formation, thermal and electronic properties of ternary cubic CdZnTe clusters are investigated by using classical molecular dynamics (MD) simulations and density functional theory (DFT.) calculations. In this work, MD simulations of the CdZnTe clusters are performed by means of LAMMPS by using bond order potential (BOP). MD simulations are carried out at different temperatures to study the segregation phenomena of Cd, Zn and Te atoms, and deviation of clusters and heat capacity. After that,...
Citation Formats
IEEE
ACM
APA
CHICAGO
MLA
BibTeX
N. Dugan, “Structural properties of homonuclear and heteronuclear atomic clusters : Monte Carlo simulation study,” M.S. - Master of Science, Middle East Technical University, 2006.