Surface adsorbate vibrations explored by infrared spectroscopy and DFT cluster calculations at the anharmonic level: CO on Cu(100)

Literature Information

Publication Date 2010-09-28
DOI 10.1039/C0CP00228C
Impact Factor 3.676
Authors

J. Blomquist, P. Uvdal


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Abstract

The vibrational properties of the CO/Cu(100) surface adsorbate system have been explored by infrared spectroscopy and DFT cluster calculations. We show that all four fundamental, FTx,y, FRx,y, FTz and ν(C–O), vibrational modes are very well reproduced with respect to experiments by the present calculations and they are at the highest level reported to date. Our work demonstrates that it is essential to include both anharmonicity and cluster relaxation when modeling the CO/Cu(100) system. The absence and presence of binary modes: 2 × ν(C–O) and FTz + ν(C–O) in our experimental data are discussed as well.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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