화학공학소재연구정보센터
Thin Solid Films, Vol.490, No.2, 196-200, 2005
First principles total energy studies of the adsorption of germane on Ge(001)-c(2x4)
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 x 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. (c) 2005 Elsevier B.V. All rights reserved.