دورية أكاديمية
Non-covalent functionalization of single wall carbon nanotubes and graphene by a conjugated polymer
| العنوان: | Non-covalent functionalization of single wall carbon nanotubes and graphene by a conjugated polymer |
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| المؤلفون: | Jilili, J., Abdurahman, A., Gulseren, O., Schwingenschlogl, U. |
| المصدر: | Applied Physics Letters |
| بيانات النشر: | AIP Publishing |
| سنة النشر: | 2015 |
| المجموعة: | Bilkent University: Institutional Repository |
| مصطلحات موضوعية: | Augmented-wave Method, Der-waals Complexes, Dispersion Corrections, Mechanical-properties, Molecular-dynamics, Binding-energies, Nanocomposites, Composites, Adsorption, Systems |
| الوصف: | Cataloged from PDF version of article. ; We report first-principles calculations on the binding of poly[(9,9-bis-(6-bromohexylfluorene-2,7-diyl)-co-(benzene-1,4-diyl)] to a (8,0) single wall carbon nanotube (SWCNT) and to graphene. Considering different relative orientations of the subsystems, we find for the generalized gradient approximation a non-binding state, whereas the local density approximation predicts reasonable binding energies. The results coincide after inclusion of van der Waals corrections, which demonstrates a weak interaction between the polymer and SWCNT/graphene, mostly of van der Waals type. Accordingly, the density of states shows essentially no hybridization. The physisorption mechanism explains recent experimental observations and suggests that the conjugated polymer can be used for non-covalent functionalization. (C) 2014 AIP Publishing LLC. |
| نوع الوثيقة: | article in journal/newspaper |
| وصف الملف: | application/pdf |
| اللغة: | English |
| تدمد: | 0003-6951 |
| العلاقة: | http://dx.doi.orgTest/ 10.1063/1.4886968; Jilili, J., Abdurahman, A., Gülseren, O., & Schwingenschlögl, U. (2014). Non-covalent functionalization of single wall carbon nanotubes and graphene by a conjugated polymer. Applied Physics Letters, 105(1), 013103.; http://hdl.handle.net/11693/12633Test |
| DOI: | 10.1063/1.4886968 |
| الإتاحة: | https://doi.org/10.1063/1.4886968Test http://hdl.handle.net/11693/12633Test |
| حقوق: | Copyright © 2014 AIP Publishing LLC. |
| رقم الانضمام: | edsbas.D2A66AD1 |
| قاعدة البيانات: | BASE |
| تدمد: | 00036951 |
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| DOI: | 10.1063/1.4886968 |