Structural and electronic properties of germanene adsorbing O2, N2, and H2 gases: A DFT study

In the study "Structural and electronic properties of germanene adsorbing O2, N2, and H2 gases: A DFT study" DFT calculations under van der Waals corrections are utilized to investigate the adsorption mechanism of the O2, N2 and H2 gases on germanene. The first-principles physical quantities are sufficiently developed to determine the structural and electronic properties, including the adsorption energies, optimal structural parameters, the electronic band structures, the charge density distribution.