Interfacial water on Cl- and H-terminated Si(111) surfaces from first-principles calculations |
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Authors: | Silvestrelli Pier Luigi Toigo Flavio Ancilotto Francesco |
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Affiliation: | Dipartimento di Fisica G. Galilei, Università di Padova, via Marzolo 8, I-35131 Padova, Italy. |
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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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