Oxidized single-walled carbon nanotubes and nanocones: a DFT study
| Autor: | Leonardo A. De Souza, Hélio F. Dos Santos, Antônio M. Da Silva, Wagner B. De Almeida |
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| Rok vydání: | 2017 |
| Předmět: |
Nanostructure
Materials science Molecular model General Chemical Engineering Infrared spectroscopy Nanotechnology 02 engineering and technology General Chemistry Carbon nanotube 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences law.invention Condensed Matter::Materials Science symbols.namesake Chemical engineering law symbols Polar Density functional theory 0210 nano-technology Drug carrier Raman spectroscopy |
| Zdroj: | RSC Advances. 7:13212-13222 |
| ISSN: | 2046-2069 |
| Popis: | Carbon nanotubes and nanocones functionalized with polar organic groups can be better dispersed in polar biological fluids, such as the blood stream and, thus, have been considered as promising drug carrier agents. To explore drug-carrying ability and other properties for practical use, molecular modeling can aid the experimental studies by providing the structure and electronic properties of interest for idealized molecular systems. Herein, density functional theory (DFT) was used to investigate molecular features of oxidized carbon nanotube and nanocone models. We evaluated the role of the size of vacancies formed due to the oxidation in the stability of the nanostructures. Raman and IR spectra were collected and assigned for the preferred oxidized models. |
| Databáze: | OpenAIRE |
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