First principles total energy studies of the adsorption of germane on Ge(001)-c(2 × 4)

We perform first principles total energy calculations to study the energetics, and the atomic structure of the adsorption of germane (GeH4) molecules on the Ge(001)-c(2 × 4) surface. The adsorption of a GeH4 unit occurs after its dissociation into a germanium trihydride (GeH3) and a hydrogen atom and a subsequent decomposition into a germanium dihydride (GeH2) subunit and H atoms. Consequently, we first consider the adsorption of GeH2 in two different configurations; the on-dimer and the intra-row geometries. Similar to the adsorption of SiH2 and GeH2 on Si(001), it is found that the on-dimer site is more stable than the intra-row geometry by 0.13 eV. However, in the adsorption of a GeH2 fragment together with two H atoms we find that the intra-row geometry is energetically more favorable, again, similar to the adsorption of SiH2 and GeH2 (plus two H atoms) on the Si(001) surface.