Adsorption of Acetone and Toluene on Single-Vacancy Silicene by Density Functional Theory Calculations

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  • Vo Van On
    Group of Computational Physics and Simulation of Advanced Materials – Institute of Applied Technology - Thu Dau Mot University
  • Pham Trong Lam
    Group of Computational Physics and Simulation of Advanced Materials – Institute of Applied Technology - Thu Dau Mot University Nanotechnology Program, VNU Vietnam Japan University
  • Dinh Van An
    Group of Computational Physics and Simulation of Advanced Materials – Institute of Applied Technology - Thu Dau Mot University Nanotechnology Program, VNU Vietnam Japan University Center for Atomic and Molecular Technologies, Graduate School of Engineering, Osaka University

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<p>In this work, we investigated the adsorption mechanism of acetone and toluene on the surface of single-vacancy silicene by Density Functional Theory method with taking into account the van der Waals interaction via the optPBE-vdW functional. The potential energy surface and adsorption energy profile are obtained by using the Computational DFT–based Nanoscope tool. It is found that acetone prefers an inclined configuration while toluene favors the parallel one towards the substrate. The single-vacancy silicene maintains its metallic electronic structure after adsorption. The adsorption energies for acetone and toluene adsorptions are −0.36 eV and −0.57 eV, respectively. The Bader charge analysis shows a charge transfer of 0.17e and 0.30e for adsorption of acetone and toluene on silicene, respectively.</p>

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  • MATERIALS TRANSACTIONS

    MATERIALS TRANSACTIONS 61 (8), 1449-1454, 2020-08-01

    公益社団法人 日本金属学会

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