منابع مشابه
Substrate-Adsorbate Coupling in CO-Adsorbed Copper.
The vibrational properties of carbon monoxide adsorbed to the copper (100) surface are explored within density-functional theory. Atoms of the substrate and adsorbate are treated on an equal footing in order to examine the effect of substrate–adsorbate coupling. This coupling is found to have a significant effect on the vibrational modes, particularly the in-plane frustrated translation, which ...
متن کاملBonding and Vibrational Properties of CO-adsorbed Copper
Accurate density functional calculations are performed to investigate the structure and vibrational dynamics of carbon monoxide adsorbed to the (100) surface of copper. The adsorbate and substrate are considered as a unified system, with atoms of each treated on an equal footing. Coupling between the two components is found to have a significant effect. In particular, frustrated translational m...
متن کاملCopper-on-copper homoepitaxy studied by infrared spectroscopy of adsorbed CO.
Infrared spectroscopy of adsorbed CO was used to characterize the dependence of surface structure on deposition temperature during homoepitaxial growth on Cu(100). Intensity borrowing due to dipole coupling greatly enhances the absorption signal due to defect-bonded CO, making it possible to detect and quantify defect concentrations at the level of a few percent. For deposition temperatures bet...
متن کاملAmmonia adsorption on iron phthalocyanine on Au(111): influence on adsorbate-substrate coupling and molecular spin.
The adsorption of ammonia on Au(111)-supported monolayers of iron phthalocyanine has been investigated by x-ray photoelectron spectroscopy, x-ray absorption spectroscopy, and density functional theory calculations. The ammonia-induced changes of the x-ray photoemission lines show that a dative bond is formed between ammonia and the iron center of the phthalocyanine molecules, and that the local...
متن کاملQuantum-mechanical investigation of bonding and vibrational properties of CO-adsorbed copper
Density functional theory calculations are performed to determine the nature of vibrational modes associated with carbon monoxide chemisorbed to the copper (100) surface. The electronic states and charge density are determined using a plane-wave pseudopotential method within the local density approximation. The surface is modeled using a periodic slab geometry, and the force constant matrix is ...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 1996
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.77.5241