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Adsorption of Methane on the (100) Surface of MgO: Insight into Surface-Adsorbate and Adsorbate-Adsorbate Interactions from First-Principles Calculations

Published online by Cambridge University Press:  01 February 2011

Michael L Drummond ,
Bobby G Sumpter ,
William A Shelton Jr.  and
John Z Larese
Michael L Drummond
Affiliation:
[email protected], Oak Ridge National Laboratory, Computer Science and Mathematics Division, Bethel Valley Road, P.O. Box 2008, Bldg. 6012, Oak Ridge, TN, 37831-6367, United States, 614-404-6914
Bobby G Sumpter
Affiliation:
[email protected], Oak Ridge National Laboratory, Computer Science and Mathematics Division, Bethel Valley Road, P.O. Box 2008, Bldg. 6012, Oak Ridge, TN, 37831-6367, United States
William A Shelton Jr.
Affiliation:
[email protected], Oak Ridge National Laboratory, Computer Science and Mathematics Division, Bethel Valley Road, P.O. Box 2008, Bldg. 6012, Oak Ridge, TN, 37831-6367, United States
John Z Larese
Affiliation:
[email protected], University of Tennessee, Knoxville, Department of Chemistry, 319 Buehler Hall, 1420 Circle Dr., Knoxville, TN, 37996-1600, United States
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Abstract

First principles calculations using density functional theory (DFT) are reported for two layers of methane adsorbed on the (100) surface of MgO. The lowest energy structure determined has a first layer with C2v methanes adsorbed above magnesium atoms, with hydrogen atoms pointed towards neighboring oxygen atoms, and a rotation of 90° in between each neighboring methane. The second layer methane layer has a similar structure, except the hydrogen atoms are directed towards nearest neighbor magnesium atoms. It is found that the structure of the first layer has a large effect on the relative energies of proposed bilayer structures, as does the calculated separation between the two layers of methane. Competing roles of surface-adsorbate and adsorbate-adsorbate interactions are also discussed.

Keywords

adsorptionlayeredstructural
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 928: Symposium GG – Current and Future Trends of Functional Oxide Films , 2006 , 0928-GG13-02
Copyright
Copyright © Materials Research Society 2006

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References

1. Drummond, M.L., Sumpter, B.G., Shelton, W.A., and Larese, J.Z., Phys. Rev. B, accepted for publication (2006).Google Scholar
2. Arnold, T., Cook, R., Martin, D., Adams, M.A., and Larese, J.Z., ISIS 2003 Science Highlights, www.isis.rl.ac.ukGoogle Scholar
3. Larese, J.Z., Marero, D. Martin y, Sivia, D.S., and Carlile, C.J., Phys. Rev. Lett. 87, 206102 (2001).Google Scholar
4. Press, W., J. Chem. Phys. 56, 2597 (1972).Google Scholar
5. Inorganic Index to Powder Diffraction File (Joint Committee on Powder Diffraction Standards, International Center for Powder Diffraction Data, Swarthmore, PA, 1997): MgO – Card No. 04–0820.Google Scholar
6. Kresse, G. and Hafner, J., Phys. Rev. B 47, 558 (1993); 49, 14251 (1994).Google Scholar
7. Kresse, G. and Furthmüller, J., Comput. Mat. Sci. 6, 15 (1996); Phys. Rev. B 54, 11169 (1996).Google Scholar
8. Blöchl, P.E., Phys. Rev. B 50, 17953 (1994).Google Scholar
9. Kresse, G. and Joubert, D., Phys. Rev. B 59, 1758 (1999).Google Scholar
10. Perdew, J.P., Chevary, J.A., Vosko, S H., Jackson, K.A., Pederson, M.R., Singh, D.J., and Fiolhais, C., Phys. Rev. B 46, 6671 (1992); 48, 4978(E) (1993).Google Scholar
11. Monkhorst, H.J. and Pack, J.D., Phys. Rev. B 13, 5188 (1976).Google Scholar
12. Blöchl, P.E., Jepsen, O., and Andersen, O.K., Phys. Rev. B 49, 16223 (1994).Google Scholar