First-principles study of H adsorption on graphene/SiC(0001)
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Sequential adsorption of N atoms on a MgO(100) supported Fe-7 cluster is studied using a density functional approach. For the number of adsorbates varying between one and six, the most favorable adsorption geometries are determined and the corresponding po ...
Using a first-principles approach, we calculate Si 2p core-level shifts for spherosiloxane H8Si8O12 clusters chemisorbed on Si(001). A chemisorption mechanism that preserves the cage structure of the clusters is assumed. The resulting relaxed surface struc ...
We calculate binding energies of shallow acceptors in GaAs/Ga1-xAlxAs quantum wells (QWs) for varying well widths. Variational calculations are performed in the framework of a multiband effective-mass theory, which accounts for the mixing between heavy and ...
Through the sequential use of classical molecular dynamics and first-principles relaxation methods, we generate an abrupt model interface for the 4H(0001)SiC-SiO2 interface showing regular structural parameters without any coordination defect. The bond den ...
The nucleation, growth, and orientation of lead zirconate titanate thin films prepared from organometallic precursor solutions by spin coating on (111) oriented platinum substrates and crystallized by rapid thermal annealing was investigated. The effects o ...
Using a density-functional approach, we investigate the reactivity of supported metal nanoclusters. We focus on the sequential adsorption of N-2 molecules on a Fe nanocluster supported by an MgO substrate. For an increasing number of N atoms preadsorbed on ...
