In this work, the use of theoretical tools of molecular modeling for tailoring 1D novel
nanomaterials is demonstrated. There are four selected nano-structures as examples,
each tailored for a specic demand of nano-technology that is yet to be fullled. For
the purpose of modeling/calculating the electronic and structural properties, various
methods of dening the interatomic interaction, such as empirical potential energy
functions, semi-empirical methods and density functional theory, are used. Each of
these methods have a dierent level of approximations leading to limitations in their
use. Furthermore, each method needs to be calibrated carefully in order to obtain
physically meaningful results. Examples being novel nano-structures, there does not
exist any experimental observations directly studying the material at hand. Thus, in
order to obtain a parameter set that best describes the system, a series of pre-existing
structures that are physically and/or chemically related are used. Among the methods
employed, the density functional theory (DFT) is certainly the most popular one, due to
its accuracy and more importantly the framework it provides for perturbative extensions
otherwise nearly impossible to calculate in Hartree-Fock level.
| Identifer | oai:union.ndltd.org:METU/oai:etd.lib.metu.edu.tr:http://etd.lib.metu.edu.tr/upload/12609422/index.pdf |
| Date | 01 March 2008 |
| Creators | Malcioglu, Osman Baris |
| Contributors | Erkoc, Sakir |
| Publisher | METU |
| Source Sets | Middle East Technical Univ. |
| Language | English |
| Detected Language | English |
| Type | Ph.D. Thesis |
| Format | text/pdf |
| Rights | To liberate the content for public access |
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