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Electronic Structure And NMR Study Of Selected Doped And Functionalized Graphene 

A. Nouri; M. Mirzaei; T. Tayebi; Z. Alipanah

Volume 5, Issue 8 , August 2014, , Pages 441-446

https://doi.org/10.5185/amlett.2014.amwc.1024

Abstract
  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 ...  Read More