Effect of substitutionally boron-doped single-walled semiconducting zigzag carbon nanotubes on ammonia adsorption
Copyright © 2014 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 35(2014), 7 vom: 15. März, Seite 586-94 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2014
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't adsorption band structure carbon nanotubes doping substitutional Nanotubes, Carbon Ammonia 7664-41-7 mehr... |
| Zusammenfassung: | Copyright © 2014 Wiley Periodicals, Inc. We investigate the binding of ammonia on intrinsic and substitutionally doped semiconducting single-walled carbon nanotubes (SWCNTs) on the side walls using density functional calculations. Ammonia is found to be weakly physisorbed on intrinsic semiconducting nanotubes while on substitutional doping with boron its affinity is enhanced considerably reflected with increase in binding energies and charge transfer. This is attributed to the strong chemical interaction between electron rich nitrogen of ammonia and electron deficient boron of the doped SWCNT. On doping, the density of states are changed compared to the intrinsic case and additional levels are formed near the Fermi level leading to overlap of levels with that of ammonia indicating charge transfer. The doped SWCNTs thus are expected to be a potential candidate for detecting ammonia |
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| Beschreibung: | Date Completed 03.10.2014 Date Revised 17.02.2014 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23526 |