DFT studies of CNT-functionalized uracil-acetate hybrids
Date
2015
Authors
Mirzaei, M.
Gulseren, O.
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Abstract
Calculations based on density functional theory (DFT) have been performed to investigate the stabilities and properties of hybrid structures consisting of a molecular carbon nanotube (CNT) and uracil acetate (UA) counterparts. The investigated models have been relaxed to minimum energy structures and then various physical properties and nuclear magnetic resonance (NMR) properties have been evaluated. The results indicated the effects of functionalized CNT on the properties of hybrids through comparing the results of hybrids and individual structures. The oxygen atoms of uracil counterparts have been seen as the detection points of properties for the CNT-UA hybrids.
Source Title
Physica E: Low-Dimensional Systems and Nanostructures
Publisher
Elsevier
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Keywords
Carbon nanotube, Density functional theory, Nuclear magnetic resonance, Uracil, Aromatic compounds, Carbon, Carbon nanotubes, Nuclear magnetic resonance, Volatile fatty acids, Yarn, Detection point, Functionalized, Hybrid structure, Individual structures, Minimum-energy structures, Molecular carbons, Nuclear magnetic resonance(NMR), Uracil, Density functional theory
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English