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Ab initio statistical mechanics of surface adsorption and desorption. I. on MgO (001) at low coverage
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10.1063/1.2772258
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    Affiliations:
    1 London Centre for Nanotechnology, University College London, Gordon Street, London WC1H 0AH, United Kingdom; Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom; and Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom
    2 London Centre for Nanotechnology, University College London, Gordon Street, London WC1H 0AH, United Kingdom and Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom
    J. Chem. Phys. 127, 114709 (2007); http://dx.doi.org/10.1063/1.2772258
/content/aip/journal/jcp/127/11/10.1063/1.2772258
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/11/10.1063/1.2772258
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Top and side views of the “tilted” [panels (a) and (b)] and “flat” [panels (c) and (d)] configurations of the .

Image of FIG. 2.
FIG. 2.

The mean force on the water O atom as function of its height above the surface at , 300, 600, and (solid, dotted, chain, and dashed curves, respectively, are guides to the eyes). Bars on data points show statistical errors. Height is relative to a fixed atom in the center of the slab.

Image of FIG. 3.
FIG. 3.

Potential of mean force of the water O atom as function of its height above the surface at , 300, 600, and . Symbols and curves have same meaning as in Fig. 2.

Image of FIG. 4.
FIG. 4.

Set of 12 trajectories from simulations used to determine the sticking coefficient . Plots show coordinate (Å units) of water O atom relative to the center of the vacuum gap between slabs.

Image of FIG. 5.
FIG. 5.

Arrhenius plot of the desorption rate of from MgO (001) calculated using the PBE exchange-correlation functional. Bars on calculated values show statistical errors. The straight line is drawn to pass through the calculated values at the two lowest temperatures.

Image of FIG. 6.
FIG. 6.

Contour plot of the spatial probability distribution of the water O atom in the plane at . Bottom right and top left corners of plot are Mg sites; bottom left and top right corners are O sites. Probability density is in arbitary units, with equal spacing between contours.

Image of FIG. 7.
FIG. 7.

Contour plot of the probability distribution of angles and specifying the orientation of the bisector of molecule (see text) at . Peaks of the distribution correspond to the four equivalent orientations in which the bisector is nearly parallel to the surface and points along one of the diagonal directions (, , , and ).

Image of FIG. 8.
FIG. 8.

Contour plot of the probability distribution of angle specifying the rotation of molecule about its bisector (see text) at . When the molecular bisector is parallel to the surface, the molecular plane is parallel to the surface when .

Image of FIG. 9.
FIG. 9.

Time variation of the and coordinates of the water O atom in the course of a MD simulation at . Horizontal lines mark and coordinates of perfect-lattice sites, so that spacing between neighboring lines is .

Image of FIG. 10.
FIG. 10.

Time variation of the angles (top), (middle), and (bottom) specifying the orientation of the molecule (see text) during the course of a MD simulation at .

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/content/aip/journal/jcp/127/11/10.1063/1.2772258
2007-09-19
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio statistical mechanics of surface adsorption and desorption. I. H2O on MgO (001) at low coverage
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/11/10.1063/1.2772258
10.1063/1.2772258
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