Electronic structure and NMR study of selected doped and functionalized graphene

Electronic Structure And NMR Study Of Selected Doped And Functionalized Graphene 

A. Nouri 1*, M. Mirzaei 2,T. Tayebi3 ,Z. Alipanah3, A. Nouri4

1Department of Chemistry, Shahr-e-Qods Branch, Islamic Azad University, Tehran, Iran

2Department of Nanotechnology, Pharmaceutical Sciences Branch, Islamic Azad University, Tehran, Iran

3Departmentof Chemistry, Shahrood Branch, Islamic Azad University, Shahrood, Iran

4Central Laboratory, Iran Polymer and Petrochemical Institute, Tehran, Iran

Adv. Mater. Lett., 2014, 5 (8), pp 441-446

DOI: 10.5185/amlett.2014.amwc.1024

Publication Date (Web): Jul 16, 2014

E-mail: a.nouri@shahryariau.ac


In this work, density functional theory (DFT) calculations at the BLYP/6-31G* level was performed to investigate doping and functionalizing effect on the graphene in according geometric, NMR parameters and electronic properties. In the considered models, the energy gap is decreased in doped and functionalized models in respect to the pristine model but there are not significant changes between energy gap of the pristine model and functionalized models. Furthermore, results show the high and low sensitivity of the electronic properties of doped and functionalized models towards pristine model respectively. The results indicate that the formation energies of functionalized models are smaller than doped models ones. The NMR parameters follow the results of structural properties. It was found that for production of electronic devices doped models is better than functionalized models and nitrogen atom is a better choice for this purpose respect to the boron atom. All DFT calculations are performed by the Gaussian 98 package.


Graphene, doping effect, functionalization effect, density functional theory, chemical shielding parameters, quantum molecular descriptors

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