Investigation of the Gas Atoms Interaction with BC Nanotube
In this article we represent the theoretical research of the sorption properties for two types of boron-carbon nanotubes (BCNTs) using the scheme of an ionic-built covalent-cyclic cluster model and MNDO quantum chemical method. We investigated the process of Cl, O, F sorption on the surface of singl...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Sumy State University
2015-12-01
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| Series: | Журнал нано- та електронної фізики |
| Subjects: | |
| Online Access: | http://jnep.sumdu.edu.ua/download/numbers/2015/4/articles/jnep_2015_V7_04060.pdf |
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| Summary: | In this article we represent the theoretical research of the sorption properties for two types of boron-carbon nanotubes (BCNTs) using the scheme of an ionic-built covalent-cyclic cluster model and MNDO quantum chemical method. We investigated the process of Cl, O, F sorption on the surface of single-walled BC nanotubes arm-chair type. The optimal geometry of the sorption complexes and the sorption energy values have been obtained. |
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| ISSN: | 2077-6772 |