Potential energy calculations are performed in order to interpret the high-order commensurate and structures of the layer adsorbed on Cu(110) determined from helium diffraction experiments. We find that the most stable geometry at K is a low order commensurate phase containing two molecules which are dipod oriented in the Cu troughs. However, several other configurations close to this stable structure with tilted dipod and tripod orientations yield total binding energies per molecule which are only 10 meV (i.e., less than 5%) weaker. Due to the lack of additional information on the potential accuracy, we find that the minimization procedure has difficulty discriminating unequivocally between structures with a large number of molecules per unit cell and for which changes in molecular orientations do not sensitively modify the total energy in the cell. In order to recover the experimental structure we propose a phase with 18 molecules per unit cell, deduced from the optimization calculation and leading to an electronic corrugation above the surface which is compatible with the measured helium diffraction profile.
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8 July 1997
Research Article|
July 08 1997
High-order commensurate structures of on Cu(110) from interaction potential calculations
A. Marmier;
A. Marmier
Laboratoire de Physique Moléculaire–UMR CNRS 6624, Faculté des Sciences, La Bouloie, Université de Franche-Comté, 25030 Besançon Cedex, France
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P. N. M. Hoang;
P. N. M. Hoang
Laboratoire de Physique Moléculaire–UMR CNRS 6624, Faculté des Sciences, La Bouloie, Université de Franche-Comté, 25030 Besançon Cedex, France
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C. Ramseyer;
C. Ramseyer
Laboratoire de Physique Moléculaire–UMR CNRS 6624, Faculté des Sciences, La Bouloie, Université de Franche-Comté, 25030 Besançon Cedex, France
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C. Girardet;
C. Girardet
Laboratoire de Physique Moléculaire–UMR CNRS 6624, Faculté des Sciences, La Bouloie, Université de Franche-Comté, 25030 Besançon Cedex, France
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V. Diercks;
V. Diercks
Institut für Grenzflächenforschung und Vakuumphysik, Forschungszentrum Jülich, 52425 Jülich, Germany
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P. Zeppenfeld
P. Zeppenfeld
Institut für Grenzflächenforschung und Vakuumphysik, Forschungszentrum Jülich, 52425 Jülich, Germany
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A. Marmier
P. N. M. Hoang
C. Ramseyer
C. Girardet
V. Diercks
P. Zeppenfeld
Laboratoire de Physique Moléculaire–UMR CNRS 6624, Faculté des Sciences, La Bouloie, Université de Franche-Comté, 25030 Besançon Cedex, France
J. Chem. Phys. 107, 653–660 (1997)
Article history
Received:
January 16 1997
Accepted:
April 01 1997
Citation
A. Marmier, P. N. M. Hoang, C. Ramseyer, C. Girardet, V. Diercks, P. Zeppenfeld; High-order commensurate structures of on Cu(110) from interaction potential calculations. J. Chem. Phys. 8 July 1997; 107 (2): 653–660. https://doi.org/10.1063/1.474426
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