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      DFT studies of CNT-functionalized uracil-acetate hybrids

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      Author
      Mirzaei, M.
      Gulseren, O.
      Date
      2015
      Source Title
      Physica E: Low-Dimensional Systems and Nanostructures
      Print ISSN
      1386-9477
      Publisher
      Elsevier
      Volume
      73
      Pages
      105 - 109
      Language
      English
      Type
      Article
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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 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
      Permalink
      http://hdl.handle.net/11693/21714
      Published Version (Please cite this version)
      http://dx.doi.org/10.1016/j.physe.2015.05.018
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