(2015) DFT studies of CNT-functionalized uracil-acetate hybrids. Physica E-Low-Dimensional Systems & Nanostructures. pp. 105-109. ISSN 1386-9477
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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. (C) 2015 Elsevier B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Keywords: | carbon nanotube uracil density functional theory nuclear magnetic resonance drug-delivery system carbon nanotubes chemical-shifts nano-carrier hydrogen cancer 1-methyluracil nanoparticles nanomedicine resonance |
| Page Range: | pp. 105-109 |
| Journal or Publication Title: | Physica E-Low-Dimensional Systems & Nanostructures |
| Journal Index: | ISI |
| Volume: | 73 |
| Identification Number: | https://doi.org/10.1016/j.physe.2015.05.018 |
| ISSN: | 1386-9477 |
| Depositing User: | مهندس مهدی شریفی |
| URI: | http://eprints.mui.ac.ir/id/eprint/4678 |
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