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DFT study on adsorption of acetone and toluene on silicene

In this work, we investigated the adsorption mechanism of acetone and toluene on the surface of silicene by the quantum simulation method. The images of the potential energy surfaces for different positions of the adsorbate on the silicene surface were explored by Computational DFTbased Nanoscope tool for determination of the most stable configurations and diffusion possibilities. | VNU Journal of Science Mathematics Physics Vol. 36 No. 1 2020 95-102 Original Article DFT Study on Adsorption of Acetone and Toluene on Silicene Pham Trong Lam1 Ta Thi Luong1 Vo Van On2 Dinh Van An1 3 4 1 Nanotechnology Program VNU Vietnam Japan University Luu Huu Phuoc My Dinh I Hanoi Vietnam 2 Group of Computational Physics and Simulation of Advanced Materials - Faculty of Natural Sciences University of Thu Dau Mot 06 Tran Van On Phu Hoa Thu Dau Mot Binh Duong Vietnam 3 Institute of Science and Technology Development Thu Dau Mot University Binh Duong Vietnam 4 Center for Atomic and Molecular Technologies Graduate School of Engineering Osaka University Yamadaoka 2-1 Suita Osaka 565-0871 Japan Received 05 February 2020 Revised 26 February 2020 Accepted 27 February 2020 Abstract In this work we investigated the adsorption mechanism of acetone and toluene on the surface of silicene by the quantum simulation method. The images of the potential energy surfaces for different positions of the adsorbate on the silicene surface were explored by Computational DFT- based Nanoscope tool for determination of the most stable configurations and diffusion possibilities. The charge transfer in order of 0.2 0.3 electrons and the tunneling gap opening of 18 23 meV due to acetone and toluene respectively suggest that silicene is considerably sensitive with these VOCs and can be used as the material in the fabrication of reusable VOC sensors. Keywords Volatile Organic Compound Adsorption Silicene DFT Cancer Detection. 1. Introduction Cancer can be regarded as a rising threat towards modern societies. Detection of cancer at an early stage significantly improves the curability of disease unfortunately currently available methods for early diagnosis of cancer are scarce and inefficient. It is known that some Volatile Organic Compounds VOCs exist in the breath of cancer patients at different concentrations than in healthy people. In addition their concentration gradients depend on the .