Карти розподілу молекулярного електростатичного потенціалу в дефектній вуглецевій нанотрубці типу (8,0): квантовохімічне дослідження
Maps of the distribution of molecular electrostatic potential (MESP) in planes passing through the nanotube diameter and perpendicular to the normal drawn through the point defect were constructed based on the wave function, obtaining due to quantum-chemical calculations of properties carbon nanotub...
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| Datum: | 2015 |
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| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | Ukrainisch |
| Veröffentlicht: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2015
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| Online Zugang: | https://surfacezbir.com.ua/index.php/surface/article/view/569 |
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| Назва журналу: | Surface |
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Surface| Zusammenfassung: | Maps of the distribution of molecular electrostatic potential (MESP) in planes passing through the nanotube diameter and perpendicular to the normal drawn through the point defect were constructed based on the wave function, obtaining due to quantum-chemical calculations of properties carbon nanotube type (8.0) with defects of the vacancy type. It is shown that the distribution is nearly constant in all cases of placement vacancies: the outside and inside of walls of  the carbon nanotubes are negative values, while the area near the entrance to the nanotube characterized by its positive values. Accommodation near port’s defects of carbon nanotubes (in the first hexagonal zone) causes considerable (50%) growth MESP negative values (-20 ... -24 kJ / mol to -32 ... -34 kJ / mol) in the middle of carbon nanotube nearby port. Such vacancy defects create conditions for the synthesis of carbon nanotubes with predetermined properties. |
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