Electronic Structure And NMR Study Of Selected Doped And Functionalized Graphene
A. Nouri, M. Mirzaei, T. Tayebi, Z. Alipanah, A. Nouri
Volume 5, Issue 8, Page 441-446, Year 2014 | DOI: 10.5185/amlett.2014.amwc.1024
Graphene; doping effect; functionalization effect; density functional theory; chemical shielding parameters; quantum molecular descriptors.
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. Copyright © 2014 VBRI press.