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

Published: 22-06-2017| Version 1 | DOI: 10.17632/gsyrfk5vrp.1
Contributors:
Karim Elgammal,
Anna Delin

Description

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.