Особливості розподілу електростатичного потенціалу в одно- та в двостінних вуглецевих нанотрубок типу (6,0), (15,0) та (6,0)@(15,0)
In this paper the wave functions of carbon nanotubes of type (6,0), (15,0) and (6,0) @ (15,0) were calculated with quantum-chemical semiempirical method PM3 and nonempirical method using the basis set 3-21 G. It is shown that the ground state of these carbon systems is a triplet state. The maps of m...
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| Date: | 2014 |
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| Main Author: | |
| Format: | Article |
| Language: | Ukrainian |
| Published: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2014
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| Online Access: | https://surfacezbir.com.ua/index.php/surface/article/view/536 |
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| Journal Title: | Surface |
| Download file: |  |
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Surface| Summary: | In this paper the wave functions of carbon nanotubes of type (6,0), (15,0) and (6,0) @ (15,0) were calculated with quantum-chemical semiempirical method PM3 and nonempirical method using the basis set 3-21 G. It is shown that the ground state of these carbon systems is a triplet state. The maps of molecular electrostatic potential in the plane of carbon nanotubes, which are perpendicular to the center plane and extend along the central axis of the carbon nanotube were constructed. The electrostatic properties of carbon nanotubes were analyzed and conclusions about the prospects for the use of the calculation results were made. |
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