چكيده به لاتين
Since graphene was discovered by researchers, it attracted a lot of graphene graphene derivatives. The graphyne α-graphyne, β-graphyne , γ-graphyne and 6,6,12 graphyne, however, can be named, as the γ-graphyne structure is relatively high in terms of site diversity and chemical stability, and the existence of an acetylene bond that can improve the electron properties. In this thesis, the effect of adsorption of CO2 and N2 molecules on the γ-graphyne surface, as well as the effect of ketone functional group on improving the absorption of single and two-molecules of CO2 and N2, was studied separately on the surface of γ-graphyne by the theory method The functional density of DFT and the GGA approximation and the PBC periodic boundary condition for the supercell 2*3 were investigated. After optimizing the CO2 and N2 gases, Was special. These gases present only physical absorption in the presence of γ_graphyne, and the energy gap created in them is about 0.5 electron volts. However, in the presence of γ_graphyne, the energy absorption is further directed toward the chemical. And the energy gap is created It is about 0.2 electron volts. The comparison of CO2 and N2 approaches the top of the N2 molecule when it approaches the functionalized γ-graphyne page. From the bottom, however, only the CO2 molecule is established as the most stable. And shows that the steady state of CO2 from the downstream approaches when it approaches the carbon of the functional group, the nature of its absorption energy moves toward the chemical bond, and also approaches for the N2 molecule when it is working from the upstream to the γ_graphyne operating time. The nature of the energy absorption will also lead to a chemical bond.
Keywords: γ_Graphyne, ketone functional group, acetylene bond, CO2, N2, DFT, GGA, PBC
