Adsorption states of the self-assembly of NH(3) molecules on the Si(001) surface are investigated using density-functional theory calculations. H-bond interactions between incoming and adsorbed NH(3) molecules produce a strong attractive potential field for the incoming molecules. Induced by the H bonds, physisorption states are formed on the adsorbed NH(3). Molecular adsorption states are formed on a buckled-down Si atom near the adsorbed NH(3). Various physisorption, molecular and dissociative adsorption configurations are discussed.
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