DFT studies of CNT-functionalized uracil-acetate hybrids
Author
Mirzaei, M.
Gulseren, O.
Date
2015Source Title
Physica E: Low-Dimensional Systems and Nanostructures
Print ISSN
1386-9477
Publisher
Elsevier
Volume
73
Pages
105 - 109
Language
English
Type
ArticleItem Usage Stats
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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.
Keywords
Carbon nanotubeDensity 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