Abstract
Adsorption states of the self-assembly ofNH3 molecules on the Si(001) surface are investigated using density-functionaltheory calculations. H-bond interactions between incoming and adsorbedNH3 molecules produce a strong attractive potential field for the incoming molecules.Induced by the H bonds, physisorption states are formed on the adsorbedNH3. Molecular adsorption states are formed on a buckled-down Si atom near the adsorbedNH3. Various physisorption, molecular and dissociative adsorption configurations are discussed.
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Schedule a callMore From: Journal of physics. Condensed matter : an Institute of Physics journal
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