Metal-mediated thymine base pair complexes: A DFT study

Authors : Ayhan Üngördü, Nurten Tezer

Pages : 35-41

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Publication Date : 2017-06-15

Article Type : Research

Abstract :The most stable of thymine-metal-thymine complexes and their geometries were determined. Method was used density functional theory, B3LYP. The calculations of systems containing C, H, N, O were described by the standard 6–311++G(d,p) basis set and for transition metals standard LANL2DZ basis set were used. E gap energy values of complexes were calculated by Chemissian program. Metal-mediated thymine base pair complexes which will used as nanowires in nanotechnology were predicted. In nanoworld, this study is expected to be shown the way for future practical applications.
Keywords : electrical conductivity, nanowires, metal-DNA, DFT calculations, semiconductors