Substrate-Adsorbate Coupling in CO-Adsorbed Copper.
نویسندگان
چکیده
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 mixes strongly with substrate phonons and broadens into a resonance. The predicted lifetime due to this harmonic decay mechanism is in excellent quantitative agreement with experiment. [S0031-9007(96)01939-4]
منابع مشابه
Bonding 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 کاملX-ray absorption from large molecules at metal surfaces: theoretical and experimental results for Co-OEP on Ni(100).
Metal octaethylporphyrins (M-OEP), M-N(4)C(20)H(4)(C(2)H(5))(8), adsorbed at a metallic substrate are promising candidates to provide spin dependent electric transport. Despite these systems having been studied extensively by experiment, details of the adsorbate geometry and surface binding are still unclear. We have carried out density functional theory calculations for cobalt octaethyl porphy...
متن کاملChanges in the adsorbate dipole layer with changing d-filling of the metal (II) (Co, Ni, Cu) phthalocyanines on Au(111).
In combined photoemission and inverse photoemission spectroscopy studies, we observe changes in the metal phthalocyanine molecular orbital offsets with respect to the conducting gold substrate Fermi level, with the changing d-electron filling of the metal (II) (Co, Ni, Cu) phthalocyanines. The implication is that the interfacial dipole layer depends upon the choice of metal (Co, Ni, Cu) centers...
متن کاملStructural and vibrational properties of carbon monoxide adlayers on the copper „001... surface
The structure and vibrational states of a prototype adsorbate-substrate system—carbon monoxide on the copper ~001! surface—have been calculated from first principles within local density functional theory. Three CO coverages have been examined: u50 ~bare surface!, 0.5, and 1. These systems are represented by a well converged slab model within which all atomic degrees of freedom are treated on a...
متن کاملProbing surface short range order and inter-adsorbate interactions through IR vibrational spectroscopy: CO on Cu(100).
It is demonstrated that surface vibrational spectroscopy can be used to probe local ordering of adsorbates and the nature of inter-adsorbate interactions through dynamical dipole coupling among neighboring adsorbates. Our studies show that for CO adsorbed on Cu(100), first and second nearest neighbor interactions are repulsive. This repulsion prevents the formation of long range ordered structu...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Physical review letters
دوره 77 26 شماره
صفحات -
تاریخ انتشار 1996