Covalent Addition of Chitosan to Graphene Sheets: Density Functional Theory Explorations of Quadrupole Coupling Constants

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Covalent Addition of Chitosan to Graphene Sheets: Density Functional Theory Explorations of Quadrupole Coupling Constants Publisher

Mokhtari A¹ ; Harismah K² ; Mirzaei M³

Source: Superlattices and Microstructures Published:2015

Abstract

Density functional theory (DFT) calculations have been performed to detect the stabilities and properties of chitosan-functionalized graphene and graphene-oxide structures (G-Chit and GO-Chit). The model systems with two different sizes of sheets have been optimized and the molecular and atomic properties have been evaluated for them. The results indicated that investigated G-Chit and GO-Chit structures could be considered as stable structures but with different properties. The properties for GO and GO-Chit structures are almost similar; however, they are different from the original G and G-Chit structures. The results also indicated that the properties could be also size-dependent, in which different molecular and atomic properties have been observed for the investigate G sheets. © 2015 Elsevier Ltd. All rights reserved.

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Style	Citing Format
MLA	Mokhtari A, Harismah K, Mirzaei M. "Covalent Addition of Chitosan to Graphene Sheets: Density Functional Theory Explorations of Quadrupole Coupling Constants." Superlattices and Microstructures, vol. 88, no. , 2015, pp. 56-61.
APA	Mokhtari A, Harismah K, Mirzaei M (2015). Covalent Addition of Chitosan to Graphene Sheets: Density Functional Theory Explorations of Quadrupole Coupling Constants. Superlattices and Microstructures, 88(), 56-61.
Chicago	Mokhtari A, Harismah K, Mirzaei M. "Covalent Addition of Chitosan to Graphene Sheets: Density Functional Theory Explorations of Quadrupole Coupling Constants." Superlattices and Microstructures 88, no. (2015): 56-61.
Harvard	Mokhtari A, Harismah K, Mirzaei M (2015) 'Covalent Addition of Chitosan to Graphene Sheets: Density Functional Theory Explorations of Quadrupole Coupling Constants', Superlattices and Microstructures, 88(), pp. 56-61.
Vancouver	Mokhtari A, Harismah K, Mirzaei M. Covalent Addition of Chitosan to Graphene Sheets: Density Functional Theory Explorations of Quadrupole Coupling Constants. Superlattices and Microstructures. 2015;88():56-61.
BibTex	@article{ author = {Mokhtari A and Harismah K and Mirzaei M}, title = {Covalent Addition of Chitosan to Graphene Sheets: Density Functional Theory Explorations of Quadrupole Coupling Constants}, journal = {Superlattices and Microstructures}, volume = {88}, number = {}, pages = {56-61}, year = {2015} }
RIS	TY - JOUR AU - Mokhtari A AU - Harismah K AU - Mirzaei M TI - Covalent Addition of Chitosan to Graphene Sheets: Density Functional Theory Explorations of Quadrupole Coupling Constants JO - Superlattices and Microstructures VL - 88 IS - SP - 56 EP - 61 PY - 2015 ER -

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