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Interaction between water and defective silica surfaces
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10.1063/1.3562365
/content/aip/journal/jcp/134/11/10.1063/1.3562365
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/11/10.1063/1.3562365

Figures

Image of FIG. 1.
FIG. 1.

Panels (a) and (b) are side and top views of the perfect (1 × 1) dry α-quartz (0001) surface. The thick arrow in (b), also in panels (d), (f), (h) and (j) indicates the angle of view of the corresponding side view. Panels (c)–(d) are side and top views of surface 1 with an oxygen vacancy defect; (e) and (f) surface 2; (g) and (h) surface 3, and (i) and (j) surfaces 4.

Image of FIG. 2.
FIG. 2.

One water molecule adsorption on a perfect surface and surfaces 1 and 2. Panels (a)–(d) show side and top views of two adsorption sites on the perfect surface. Panels (e) and (f) show one water molecule on surface 1 and panels (g) and (h) depict the corresponding charge difference isosurfaces. Yellow represents electrons and blue holes. The isosurface levels are ±0.005/Å3. Panels (i)–(l) repeat the same information as in (e)–(h) for surface 2. The thick blue arrow is the side view angle. Panels (e)–(h) show the lowest energy adsorption configuration of one water molecule adsorption on surface 1.

Image of FIG. 3.
FIG. 3.

Water dimer adsorption on a perfect surface and surfaces 1 and 2. Panels (a) and (b) show the side view and top view of a water dimer adsorption on the perfect surface; panels (c) and (d) depict isosurfaces of corresponding charge difference distribution as in (a) and (b). The isosurfaces are plotted at values of ±0.005/Å3 with yellow as electrons and blue as holes. Panels (e)–(h) are for a dimer on surface 1 and panels (i)–(l) on surface 2. Side view angle is again indicated by the thick blue arrow.

Image of FIG. 4.
FIG. 4.

Water trimer adsorption on a perfect surface and surfaces 1 and 2. Panels (a) and (b) show the side view and top view of a water trimer adsorption on the perfect surface 1; panels (c) and (d) depict isosurfaces of corresponding charge difference distribution as in (a) and (b). The isosurfaces are plotted at values of ±0.005/Å3 with yellow as electrons and blue as holes. Panels (e)–(h) are for a trimer on surface 1 and panels (i)–(l) on surface 2. Side view angle is again indicated by the thick blue arrow.

Image of FIG. 5.
FIG. 5.

One water molecule adsorption on surfaces 3 and 4. Panels (a)–(d) show side and top views of the adsorption sites on surface 3; panels (c) and (d) depict charge difference isosurfaces. Yellow represents electrons and blue holes. The isosurfaces values are ±0.005/Å3. The thick blue arrows is the side view angle. Panels (i)–(l) repeat the same information as in (e)–(h) for surface 4.

Image of FIG. 6.
FIG. 6.

Water dimer adsorption on surfaces 3 and 4. Panel (a) and (b) show the side view and top view of water dimer adsorption on surface 3; panels (c) and (d) depict isosurfaces of corresponding charge difference distribution as in (a) and (b). The isosurfaces are plotted at values of ±0.005/Å3 with yellow as electrons and blue as holes. Side view angle is again indicated by the thick blue arrow. Panels (e)–(h) repeat the same information for a dimer on surface 4.

Image of FIG. 7.
FIG. 7.

Water trimer adsorption on surfaces 3 and 4. Panels (a) and (b) show the side view and top view of water trimer adsorption on the surface 3; panels (c) and (d) depict isosurfaces of corresponding charge difference distribution as in (a) and (b). The isosurfaces are plotted at values of ±0.005/Å3 with yellow as electrons and blue as holes. Side view angle is again indicated by the thick blue arrow. Panels (e)–(h) repeat the same information for a trimer on surface 4.

Image of FIG. 8.
FIG. 8.

Water monolayer adsorption on surfaces 1 and 2. Panels (a) and (b) show the side view and top view of the lowest energy state monolayer adsorption surface 1; panels (c) and (d) show the corresponding charge difference distribution. The isosurfaces are at values of ±0.003/Å3 with yellow as electrons and blue as holes. Side view angle is again indicated by the thick blue arrow. Panels (e)–(f) repeat the same information as in (a)–(d) on surface 2.

Image of FIG. 9.
FIG. 9.

Water bilayer adsorption on surfaces 1 and 2. Panels (a) and (b) show the side view and top view of the bilayer adsorption surface 1; panels (c) and (d) are the corresponding charge difference distribution. The isosurfaces are at values of ±0.0005/Å3 with yellow as electrons and blue as holes. Side view angle is again indicated by the thick blue arrow. Panels (e)–(f) repeat the same information as in (a)–(d) on surface 2.

Image of FIG. 10.
FIG. 10.

Water monolayer adsorption on surfaces 3 and 4. Panels (a) and (b) show the side view and top view of the lowest energy state monolayer adsorption surface 3; panels (c) and (d) show the corresponding charge difference distribution. The isosurfaces are at values of ±0.003/Å3 with yellow as electrons and blue as holes. Side view angle is again indicated by the thick blue arrow. Panels (e)–(f) repeat the same information as in (a)–(d) on surface 4.

Image of FIG. 11.
FIG. 11.

Water bilayer adsorption on surfaces 3 and 4. Panels (a) and (b) show the side view and top view of the bilayer adsorption surface 3; panels (c) and (d) show the corresponding charge difference distribution. The isosurfaces are at values of ±0.0005/Å3 with yellow as electrons and blue as holes. Side view angle is again indicated by the thick blue arrow. Panels (e)–(f) repeat the same information as in (a)–(d) on surface 4.

Tables

Generic image for table
Table I.

Defect formation energies of four different defects on dry α-quartz (0001) surface. All values are in eV. The defect formation energy is calculated as: E D = ∣E total, DE surf + ()/2∣, where E total, D is the total energy of the defective surface, E surf is the total energy of the perfect surface, m is the number of missing atoms, and is one oxygen molecule energy. For surfaces 1 and 2, m = 1 and surfaces 3 and 4, m = 0.

Generic image for table
Table II.

Defect related charge transfer on surfaces around defect site. Values are calculated using the perfect surface as the reference system. The positive sign indicates gaining electrons and negative losing electrons. Only the top layer atoms are included, and values averaged. Si(⋆) represents two Si atom in the Si–Si unit, O(+) oxygen atoms right next to the Si–Si unit; and O(‡) the two O atoms in the peroxy linkage. All quantities given in units of e .

Generic image for table
Table III.

Adsorption and bonding energies of water cluster on silica surfaces. All energies are given in meV.

Generic image for table
Table IV.

Charge transfer upon water adsorption. Positive sign refers to gaining electrons and negative losing electrons. All quantities given in units of 10−3e . Only top surface atoms are included.

Generic image for table
Table V.

Adsorption and bonding energies of water films on silica surfaces. The values out/in parentheses are for adsorption configurations with the out-of-plane H pointing down/up in the first water layer. All energies are in meV/Å2, with a total area of 191.0 Å2.

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/content/aip/journal/jcp/134/11/10.1063/1.3562365
2011-03-17
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Interaction between water and defective silica surfaces
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/11/10.1063/1.3562365
10.1063/1.3562365
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