Studying Stability of Fluorographene with DFT Method Introduction
Journal Title: International Research Journal of Applied and Basic Sciences - Year 2014, Vol 8, Issue 9
Abstract
Graphene is the monolayer, honeycomb lattice of carbon atoms and has zero band gap. There are different methods for band gap creation in graphene. One of them is graphene fluorinated. We investigate fluorographene properties, because fluorographene has stability more than other halogenated graphenes and chair configuration due to the more stability than other configuration. In this paper, first fluorographene stability as compared with pure graphene with density functional theory is investigated. Then we consider increase rings influence in fluorographene molecule. Here, all of simulation and calculations is done by DFT method and 6-31g basic sets in gaussian 09 software. In this article, we will show the stability three rings fluorographene is lesser than pure graphene and we can increase stability by increasing number of rings in fluorographene molecule. We will survey on three rings fluorographene and six rings fluorographene by using of five quantity dipole moment, hardness, the total energy of the system, polarizability, the distance between levels of energy lumo and homo orbitals.
Authors and Affiliations
Tamineh Jalali| Persian Gulf ,Payame Noor University of Shiraz University, Mojdeh Spootin| Persian Gulf ,Payame Noor University of Shiraz University
Keywords
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