ScholarWorks@숙명여자대학교

초록

Adsorption states of the self-assembly of NH3 molecules on the Si(001) surface are investigated using density-functional theory calculations. H-bond interactions between incoming and adsorbed NH3 molecules produce a strong attractive potential field for the incoming molecules. Induced by the H bonds, physisorption states are formed on the adsorbed NH3. Molecular adsorption states are formed on a buckled-down Si atom near the adsorbed NH3. Various physisorption, molecular and dissociative adsorption configurations are discussed.

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