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

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

Mokhtari A¹ ; Harismah K² ; Mirzaei M³

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1. Department of Medical Nanotechnology, Faculty of Advanced Sciences and Technologies, Pharmaceutical Sciences Branch, Islamic Azad University, Tehran, Iran
2. Department of Chemical Engineering, Faculty of Engineering, Universitas Muhammadiyah Surakarta, Surakarta, Indonesia
3. Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran

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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