DFT Study on Structural and Mechanical Properties of Single-walled Carbon and Boron Nitride Nanotubes Functionalized with Carbenes
This paper presents quantum chemistry study on structural and mechanical properties of a series of single-walled carbon nanotubes (SWCNTs) and boron nitride nanotubes (BNNTs) functionalized with carbenes. At the PBE/SVP level, the obtained data on pristine nanotubes are in good accordance with the r...
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Sumy State University
2016-10-01
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| Series: | Журнал нано- та електронної фізики |
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| Online Access: | http://jnep.sumdu.edu.ua/download/numbers/2016/3/articles/Proof_jnep_2016_V8_03031.pdf |
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| author | I.K. Petrushenko |
| author_facet | I.K. Petrushenko |
| author_sort | I.K. Petrushenko |
| collection | DOAJ |
| description | This paper presents quantum chemistry study on structural and mechanical properties of a series of single-walled carbon nanotubes (SWCNTs) and boron nitride nanotubes (BNNTs) functionalized with carbenes. At the PBE/SVP level, the obtained data on pristine nanotubes are in good accordance with the results of previous experimental and theoretical studies. The calculations show that carbenes functionalization, in general, distorts both SWNCTs and BNNTs frameworks, but there exists the difference between ‘axial’ and ‘circumferential’ functionalization. It turns out that in both cases elastic properties diminish with increasing concentration of adsorbents, however, the functionalized SWCNTs and BNNTs remain strong enough to be suitable for reinforcement of composites. |
| format | Article |
| id | doaj-art-310efa12962c4fffad5c741e840fabe7 |
| institution | OA Journals |
| issn | 2077-6772 |
| language | English |
| publishDate | 2016-10-01 |
| publisher | Sumy State University |
| record_format | Article |
| series | Журнал нано- та електронної фізики |
| spelling | doaj-art-310efa12962c4fffad5c741e840fabe72025-08-20T02:38:55ZengSumy State UniversityЖурнал нано- та електронної фізики2077-67722016-10-018303031-103031-510.21272/jnep.8(3).03031DFT Study on Structural and Mechanical Properties of Single-walled Carbon and Boron Nitride Nanotubes Functionalized with CarbenesI.K. Petrushenko0Physical and Technical Institute, Irkutsk National Research Technical University, 83, Lermontov st., 664074 Irkutsk, RussiaThis paper presents quantum chemistry study on structural and mechanical properties of a series of single-walled carbon nanotubes (SWCNTs) and boron nitride nanotubes (BNNTs) functionalized with carbenes. At the PBE/SVP level, the obtained data on pristine nanotubes are in good accordance with the results of previous experimental and theoretical studies. The calculations show that carbenes functionalization, in general, distorts both SWNCTs and BNNTs frameworks, but there exists the difference between ‘axial’ and ‘circumferential’ functionalization. It turns out that in both cases elastic properties diminish with increasing concentration of adsorbents, however, the functionalized SWCNTs and BNNTs remain strong enough to be suitable for reinforcement of composites.http://jnep.sumdu.edu.ua/download/numbers/2016/3/articles/Proof_jnep_2016_V8_03031.pdfDFTPBESingle-walled carbon nanotubeBoron nitride nanotubeYoung’s modulu |
| spellingShingle | I.K. Petrushenko DFT Study on Structural and Mechanical Properties of Single-walled Carbon and Boron Nitride Nanotubes Functionalized with Carbenes Журнал нано- та електронної фізики DFT PBE Single-walled carbon nanotube Boron nitride nanotube Young’s modulu |
| title | DFT Study on Structural and Mechanical Properties of Single-walled Carbon and Boron Nitride Nanotubes Functionalized with Carbenes |
| title_full | DFT Study on Structural and Mechanical Properties of Single-walled Carbon and Boron Nitride Nanotubes Functionalized with Carbenes |
| title_fullStr | DFT Study on Structural and Mechanical Properties of Single-walled Carbon and Boron Nitride Nanotubes Functionalized with Carbenes |
| title_full_unstemmed | DFT Study on Structural and Mechanical Properties of Single-walled Carbon and Boron Nitride Nanotubes Functionalized with Carbenes |
| title_short | DFT Study on Structural and Mechanical Properties of Single-walled Carbon and Boron Nitride Nanotubes Functionalized with Carbenes |
| title_sort | dft study on structural and mechanical properties of single walled carbon and boron nitride nanotubes functionalized with carbenes |
| topic | DFT PBE Single-walled carbon nanotube Boron nitride nanotube Young’s modulu |
| url | http://jnep.sumdu.edu.ua/download/numbers/2016/3/articles/Proof_jnep_2016_V8_03031.pdf |
| work_keys_str_mv | AT ikpetrushenko dftstudyonstructuralandmechanicalpropertiesofsinglewalledcarbonandboronnitridenanotubesfunctionalizedwithcarbenes |