The properties of interfacial water on Cl- and H-terminated Si( 111) surfaces are investigated using a first-principles approach and characterized by means of energetic analysis combined with hydrogen-bond counting. The interaction of water with both substrates is found to be significantly weak, although bonding with the Cl- terminated Si( 111) surface is relatively stronger because of the electrostatic contribution. According to a molecular picture for attributing the hydrophilic/hydrophobic character, both surfaces should be considered hydrophobic, at variance with the interpretation of recent ultrafast electron crystallography experiments, which seems instead to support a hydrophilic nature of the Cl- terminated Si( 111) substrate.

Interfacial water on Cl- and H-terminated Si(111) surfaces from first-principles calculations

SILVESTRELLI, PIER LUIGI;TOIGO, FLAVIO;ANCILOTTO, FRANCESCO
2006

Abstract

The properties of interfacial water on Cl- and H-terminated Si( 111) surfaces are investigated using a first-principles approach and characterized by means of energetic analysis combined with hydrogen-bond counting. The interaction of water with both substrates is found to be significantly weak, although bonding with the Cl- terminated Si( 111) surface is relatively stronger because of the electrostatic contribution. According to a molecular picture for attributing the hydrophilic/hydrophobic character, both surfaces should be considered hydrophobic, at variance with the interpretation of recent ultrafast electron crystallography experiments, which seems instead to support a hydrophilic nature of the Cl- terminated Si( 111) substrate.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11577/2449546
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