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

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.本文所使用的三套体系的结构文件如下，可通过XCrySDen轻松可视化，且可转换为任意密度泛函理论（DFT）程序的输入文件。 system1_CO2.xsf —— 带有二氧化碳（CO₂）吸附质的体系1的XCrySDen结构文件 system1_H2O.xsf —— 带有水（H₂O）吸附质的体系1的XCrySDen结构文件 system2_CO2.xsf —— 带有二氧化碳（CO₂）吸附质的体系2的XCrySDen结构文件 system2_H2O.xsf —— 带有水（H₂O）吸附质的体系2的XCrySDen结构文件 system3_CO2.xsf —— 带有二氧化碳（CO₂）吸附质的体系3的XCrySDen结构文件 system3_H2O.xsf —— 带有水（H₂O）吸附质的体系3的XCrySDen结构文件