Kiarii, EMGovender, KrishnaNdungu, PGGovender, PP2017-09-202017-09-202017-07Kiarii, E.M., Govender, K.K., Ndungu, P.G. et al. 2017. Simulation from the first principal theory on the effect of supporting silica on graphene and the new composite material. Chemical Physics Letters, vol. 680: 69-77. https://doi.org/10.1016/j.cplett.2017.05.0340009-2614https://doi.org/10.1016/j.cplett.2017.05.034http://www.sciencedirect.com/science/article/pii/S0009261417304724http://hdl.handle.net/10204/9583Copyright: 2017 Elsevier. Due to copyright restrictions, the attached PDF file only contains the abstract of the full text item. For access to the full text item, kindly consult the publisher's website.Silica has been used as support material with many photocatalytic materials. In this study, silica polymorphs on graphene and epoxy graphene were studied using Density Functional Theory (DFT) to determine the interfacial and optical properties of the composite material. The powder diffraction patterns and Raman spectra for the silica polymorph structural models as well as graphene and epoxy graphene monoxide were generated using Material Studio (2016), and the GGA in PBE first principle method. The electronic and optical properties as well as work function analysis of the polymorphs with graphene and epoxy graphene monoxide starting molecules together with the layers systems were compared. In Our findings the optical properties of the layers generated were sensitive to the visible light in both epoxy-graphene monoxide and graphene composites.enEnergySilicaDensity functional theoriesPolymorphsCompositesArticleKiarii, E., Govender, K., Ndungu, P., & Govender, P. (2017). Simulation from the first principal theory on the effect of supporting silica on graphene and the new composite material. http://hdl.handle.net/10204/9583Kiarii, EM, Krishna Govender, PG Ndungu, and PP Govender "Simulation from the first principal theory on the effect of supporting silica on graphene and the new composite material." (2017) http://hdl.handle.net/10204/9583Kiarii E, Govender K, Ndungu P, Govender P. Simulation from the first principal theory on the effect of supporting silica on graphene and the new composite material. 2017; http://hdl.handle.net/10204/9583.TY - Article AU - Kiarii, EM AU - Govender, Krishna AU - Ndungu, PG AU - Govender, PP AB - Silica has been used as support material with many photocatalytic materials. In this study, silica polymorphs on graphene and epoxy graphene were studied using Density Functional Theory (DFT) to determine the interfacial and optical properties of the composite material. The powder diffraction patterns and Raman spectra for the silica polymorph structural models as well as graphene and epoxy graphene monoxide were generated using Material Studio (2016), and the GGA in PBE first principle method. The electronic and optical properties as well as work function analysis of the polymorphs with graphene and epoxy graphene monoxide starting molecules together with the layers systems were compared. In Our findings the optical properties of the layers generated were sensitive to the visible light in both epoxy-graphene monoxide and graphene composites. DA - 2017-07 DB - ResearchSpace DP - CSIR KW - Energy KW - Silica KW - Density functional theories KW - Polymorphs KW - Composites LK - https://researchspace.csir.co.za PY - 2017 SM - 0009-2614 T1 - Simulation from the first principal theory on the effect of supporting silica on graphene and the new composite material TI - Simulation from the first principal theory on the effect of supporting silica on graphene and the new composite material UR - http://hdl.handle.net/10204/9583 ER -