TY - JOUR
T1 - Interaction of H2O clusters with hydrogen-terminated and clean Si(011) surfaces
AU - Akagi, Kazuto
AU - Tsukada, Masaru
N1 - Funding Information:
assembled by J. Yamauchi et al. [lo]. The numerical calculations were done on VPPSOOs ystem in the Institute for Solid State Physics. and in the Supercomputer Center of Nagoya University. We used ‘XMol’ to draw the figure. This work was supported in part by a Grant-in-Aid from the Ministry of Education, Science and Culture. K. Akagi also acknowledges the Japan Society for the Promotion of Science for a fellowship.
Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.
PY - 1999
Y1 - 1999
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.
KW - Chemisorption
KW - Density functional calculations
KW - Silicon
KW - Solid-liquid interfaces
KW - Surface chemical reaction
KW - Water
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U2 - 10.1016/S0040-6090(98)01686-1
DO - 10.1016/S0040-6090(98)01686-1
M3 - Article
AN - SCOPUS:0032673535
VL - 343-344
SP - 397
EP - 400
JO - Thin Solid Films
JF - Thin Solid Films
SN - 0040-6090
IS - 1-2
ER -