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    Mechanism of transition metal interaction with graphene sheet reflected in its plasmonic excitations: Effect of gas adsorption phenomena studied by a combination of solid state and molecular orbital approaches

    , Article Applied Surface Science ; Volume 554 , July , 2021 ; 01694332 (ISSN) Kaderoğlu, Ç ; Shamkhali, A. N ; Safdari, F ; Abedi, M ; Ellialtıoğlu, Ş ; Sharif University of Technology
    Elsevier B. V  2021
    In this study, plasmonic properties of transition metal atoms (Sc-Zn, Pd, Pt) adsorbed on various sites of graphene sheets were investigated before and after CO adsorption by density functional theory (DFT). To this aim, Electron Energy Loss Spectroscopy (EELS) of these systems were obtained by periodic DFT. The results indicated that the highest in-plane plasmon peaks undergo blue shifts after CO adsorption, in such a way that Co–graphene system demonstrates the highest blue shift of 2.42 eV from Visible to UV region. Also, out-of-plane plasmons do not exhibit significant sensitivity to CO adsorption. For deeper understanding of electronic structure of metal-graphene systems, appropriate...