Data for: Density functional calculations of graphene-based humidity and carbon dioxide sensors: effect of silica and sapphire substrates

Name: Data for: Density functional calculations of graphene-based humidity and carbon dioxide sensors: effect of silica and sapphire substrates
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doi.org2025-03-26 收录

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http://doi.org/10.17632/gsyrfk5vrp.1

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Here comes the structure files for the three systems used in the paper, easily visualised using xCrysden and are convertible to any DFT code's input file. system1_CO2.xsf -- XCrySDen Structure File for system 1 with CO2 adsorbate. system1_H2O.xsf -- XCrySDen Structure File for system 1 with H2O adsorbate. system2_CO2.xsf -- XCrySDen Structure File for system 2 with CO2 adsorbate. system2_H2O.xsf -- XCrySDen Structure File for system 2 with H2O adsorbate. system3_CO2.xsf -- XCrySDen Structure File for system 3 with CO2 adsorbate. system3_H2O.xsf -- XCrySDen Structure File for system 3 with H2O adsorbate.

随附本文所使用的三种系统之结构文件，可借助xCrysDen软件轻松可视化，并可实现转换为任意DFT代码的输入文件格式。 system1_CO2.xsf -- XCrySDen结构文件，适用于包含CO2吸附质的系统1。 system1_H2O.xsf -- XCrySDen结构文件，适用于包含H2O吸附质的系统1。 system2_CO2.xsf -- XCrySDen结构文件，适用于包含CO2吸附质的系统2。 system2_H2O.xsf -- XCrySDen结构文件，适用于包含H2O吸附质的系统2。 system3_CO2.xsf -- XCrySDen结构文件，适用于包含CO2吸附质的系统3。 system3_H2O.xsf -- XCrySDen结构文件，适用于包含H2O吸附质的系统3。

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