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Tailoring one dimensional novel nano structures for specific applications using tools of molecular modeling

Malcıoğlu, Osman Barış
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 speci c demand of nano-technology that is yet to be ful lled. For the purpose of modeling/calculating the electronic and structural properties, various methods of de ning the interatomic interaction, such as empirical potential energy functions, semi-empirical methods and density functional theory, are used. Each of these methods have a di erent 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.