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Elucidating the structure and dynamics of CO ad-layers on MgO surfaces

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Abstract

The combination of quantum-mechanical simulations and infrared absorption spectroscopy measurements provides a clear picture for a long standing puzzle in surface science: the actual structure and vibrational dynamics of the low-temperature ordered CO monolayer adsorbed on (001) MgO surfaces. The equilibrium structure of the commensurate (4 × 2) adsorbed phase consists of three CO molecules per primitive cell (surface coverage of 75%) located at two inequivalent sites: one molecule seats upright on top of a Mg site while two molecules, tilted off the normal to the surface, are symmetrically positioned relative to the upright one with anti-parallel projections on the surface. This configuration, long believed to be incompatible with measured polarization infrared spectra, is shown to reproduce all observed spectral features, including a new, unexpected one: the vanishing anharmonicity of CO stretching modes in the monolayer.

Graphical abstract: Elucidating the structure and dynamics of CO ad-layers on MgO surfaces

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Publication details

The article was received on 03 Oct 2019, accepted on 28 Oct 2019 and first published on 29 Oct 2019


Article type: Communication
DOI: 10.1039/C9CP05418A
Phys. Chem. Chem. Phys., 2019, Advance Article

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    Elucidating the structure and dynamics of CO ad-layers on MgO surfaces

    J. Maul, G. Spoto, L. Mino and A. Erba, Phys. Chem. Chem. Phys., 2019, Advance Article , DOI: 10.1039/C9CP05418A

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