Deformation of single-walled carbon nanotubes by interaction with graphene : a first-principles study
© 2015 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 36(2015), 10 vom: 15. Apr., Seite 717-22 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2015
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article deformation first-principles calculations graphene interaction single-walled carbon nanotubes |
| Zusammenfassung: | © 2015 Wiley Periodicals, Inc. The interaction between single-walled carbon nanotubes (SWNTs) and graphene were studied with first-principles calculations. Both SWNTs and single-layer graphene (SLG) or double-layer graphene (DLG) display more remarkable deformations with the increase of SWNT diameter, which implies a stronger interaction between SWNTs and graphene. Besides, in DLG, deformation of the upper-layer graphene is less than in SLG. Zigzag SWNTs show stronger interactions with SLG than armchair SWNTs, whereas the order is reversed for DLG, which can be interpreted by the mechanical properties of SWNTs and graphene. Density of states and band structures were also studied, and it was found that the interaction between a SWNT and graphene is not strong enough to bring about obvious influence on the electronic structures of SWNTs |
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| Beschreibung: | Date Completed 11.05.2015 Date Revised 10.03.2015 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23844 |