Interaction of H2O clusters with hydrogen-terminated and clean Si(011) surfaces

Kazuto Akagi; Masaru Tsukada

doi:10.1016/S0040-6090(98)01686-1

Interaction of H₂O clusters with hydrogen-terminated and clean Si(011) surfaces

Kazuto Akagi, Masaru Tsukada

Research output: Contribution to journal › Article › peer-review

11 Citations (Scopus)

Abstract

We performed the LDA first-principles calculations to reveal the water clusters adsorbed on hydrogenated and clean Si(011) surfaces. In particular the 'wetting' feature is investigated microscopicically. A remarkable finding is the cooperative phenomena of complex water molecules. According to our results, the adsorption energy of water molecules on a hydrogenated surface is small on whole parts of the surface, and it shows the well-known hydrophobic character. On the other hand, there are locally strong adsorption sites on a clean surface, and a water cluster is pinned at such sites. An additional water molecule connected via a hydrogen bond significantly enhances the adsorption energy at such a strong adsorption site.

Original language	English
Pages (from-to)	397-400
Number of pages	4
Journal	Thin Solid Films
Volume	343-344
Issue number	1-2
DOIs	https://doi.org/10.1016/S0040-6090(98)01686-1
Publication status	Published - 1999 Jan 1
Externally published	Yes

Keywords

Chemisorption
Density functional calculations
Silicon
Solid-liquid interfaces
Surface chemical reaction
Water

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Surfaces and Interfaces
Surfaces, Coatings and Films
Metals and Alloys
Materials Chemistry

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Cite this

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title = "Interaction of H2O clusters with hydrogen-terminated and clean Si(011) surfaces",

abstract = "We performed the LDA first-principles calculations to reveal the water clusters adsorbed on hydrogenated and clean Si(011) surfaces. In particular the 'wetting' feature is investigated microscopicically. A remarkable finding is the cooperative phenomena of complex water molecules. According to our results, the adsorption energy of water molecules on a hydrogenated surface is small on whole parts of the surface, and it shows the well-known hydrophobic character. On the other hand, there are locally strong adsorption sites on a clean surface, and a water cluster is pinned at such sites. An additional water molecule connected via a hydrogen bond significantly enhances the adsorption energy at such a strong adsorption site.",

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AU - Akagi, Kazuto

AU - Tsukada, Masaru

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N2 - We performed the LDA first-principles calculations to reveal the water clusters adsorbed on hydrogenated and clean Si(011) surfaces. In particular the 'wetting' feature is investigated microscopicically. A remarkable finding is the cooperative phenomena of complex water molecules. According to our results, the adsorption energy of water molecules on a hydrogenated surface is small on whole parts of the surface, and it shows the well-known hydrophobic character. On the other hand, there are locally strong adsorption sites on a clean surface, and a water cluster is pinned at such sites. An additional water molecule connected via a hydrogen bond significantly enhances the adsorption energy at such a strong adsorption site.

AB - We performed the LDA first-principles calculations to reveal the water clusters adsorbed on hydrogenated and clean Si(011) surfaces. In particular the 'wetting' feature is investigated microscopicically. A remarkable finding is the cooperative phenomena of complex water molecules. According to our results, the adsorption energy of water molecules on a hydrogenated surface is small on whole parts of the surface, and it shows the well-known hydrophobic character. On the other hand, there are locally strong adsorption sites on a clean surface, and a water cluster is pinned at such sites. An additional water molecule connected via a hydrogen bond significantly enhances the adsorption energy at such a strong adsorption site.

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KW - Density functional calculations

KW - Silicon

KW - Solid-liquid interfaces

KW - Surface chemical reaction

KW - Water

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