BUTYRIC ACID INTERACTION WITH CARBON NANOTUBES: MODELING BY A SEMI-EMPIRICAL APPROACH.
The quantum interaction properties of the butyric acid radical on the side walls of the single walled carbon nanotubes (CNT) are modeled by PM3 calculations. It is found that the interaction potential of the butyric acid with the tubes forms stable complexes when it reacts with the carbon atom (C³-c...
| Publicado en: | Revista Cubana de Física Vol. 30; no. 2; pp. 72 - 77 |
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| Formato: | Artículo |
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Universidad de La Habana
2013
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=lth&AN=94959432&site=ehost-live header: @attributes: shortDbName: lth uiTerm: 94959432 longDbName: MedicLatina uiTag: AN controlInfo: bkinfo: jinfo: jid: 02539268 UEW jtl: Revista Cubana de Física issn: 02539268 maglogo: N pubinfo: dt: 2013 vid: 30 iid: 2 pid: 21208 pub: Universidad de La Habana artinfo: ui: 94959432 ppf: 72 ppct: 5 formats: fmt: @attributes: type: P size: 374KB tig: atl: BUTYRIC ACID INTERACTION WITH CARBON NANOTUBES: MODELING BY A SEMI-EMPIRICAL APPROACH. aug: au: AL-ANBER, M. J. affil: Computational Physics Molecular Lab., Department of Physics, College of Science, Basrah University, Basrah, Iraq su: Carbon nanotubes Binding energy Electronic structure Butyric acid Fatty acids Atoms Metastable states sug: subj: Carbon nanotubes Binding energy Electronic structure Butyric acid Fatty acids Atoms Metastable states ab: The quantum interaction properties of the butyric acid radical on the side walls of the single walled carbon nanotubes (CNT) are modeled by PM3 calculations. It is found that the interaction potential of the butyric acid with the tubes forms stable complexes when it reacts with the carbon atom (C³-centered) and metastable conformations with the C¹ and C² atoms. We have studied the effect of the diameter-length characteristics of the CNT on the binding with a fatty acid. Our results suggest that the binding energy decreases as the diameter increases, and it initially increases as the length increases. Se investigan, mediante cálculos PM3, las propiedades de interacción cuántica del radical de ácido butírico y las paredes laterales de nanotubos mono-pared. Se encuentra que el potencial de interacción del ácido butírico con los tubos forma complejos estables cuando reacciona con el átomo de carbono (C³-centrado), y configuraciones metaestables con los átomos C¹ y C². Hemos estudiado el efecto de las características diámetro-longitud del nanotubo de carbono en su enlace con un ácido graso. Nuestros resultados sugieren que la energía de enlace decrece al aumentar el diámetro, pero se incrementa al aumentar la longitud del nanotubo. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y custom: Copyright of Revista Cubana de Física is the property of Universidad de La Habana and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. item: Revista Cubana de Física holder: Universidad de La Habana dt: @attributes: year: 2013 holdings: @attributes: islocal: N |
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