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Title of Journal: JICS

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Abbravation: Journal of the Iranian Chemical Society

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Springer-Verlag

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DOI

10.1002/evan.20130

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1735-2428

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DFT study of CHSubscript4/Subscript adsorption

Authors: B B Shirvani M B Shirvani J Beheshtian N L Hadipour
Publish Date: 2012/08/08
Volume: 8, Issue: 1, Pages: S110-S118
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Abstract

Behavior of a single CH4 molecule adsorbed on external surface of Hcapped 44 55 66 and 50 singlewalled carbon nanotubes SWCNTs is studied via B97D hybrid density functional and 631G basis set Binding energies clearly exhibit adsorption dependence on tube diameter 13C and 1H chemical shielding tensors are calculated at the B971 level using GIAO method The 1H and 13CCH4 NMR results reveal that chemical shielding due to CH4 molecule adsorption are also dependent upon the nanotube electronic structure and radius 2H nuclear quadrupole coupling constants C Q and asymmetry parameter η reveal the remarkable effect of CH4 adsorption on electronic structure of the SWCNTs

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