Applicability of Density Functional Tight Binding Method with Dispersion Correction to Investigate the Adsorption of Porphyrin/Porphycene Metal Complexes on Graphene

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著者

    • Yamada Hiroko
    • Graduate School of Materials Science, Nara Institute of Science and Technology
    • Takano Yu
    • Graduate School of Information Sciences, Hiroshima City University

抄録

<p>Applicability of self-consistent-charge density-functional tight-binding method with dispersion correction (SCC-DFTB-D) was tested to the graphene adsorption of medium-sized molecules. We computed adsorbed structures of transition-metal complexes of porphyrin and porphycene on graphene, and evaluated the adsorption energies. The energies reasonably corresponded to the reference values evaluated by density functional theory (DFT) calculations. Furthermore, we confirmed the model size dependence of energy less than 1 kcal mol<sup>−1</sup> by expanding the graphene size. SCC-DFTB-D can be an alternative choice for the computation of graphene adsorption of large molecules that are out of scope for typical DFT in terms of the computational cost.</p>

収録刊行物

  • Chemistry Letters

    Chemistry Letters 46(1), 51-52, 2017

    公益社団法人 日本化学会

各種コード

  • NII論文ID(NAID)
    130005308330
  • 本文言語コード
    ENG
  • ISSN
    0366-7022
  • データ提供元
    J-STAGE 
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