A density functional study of the adsorption of CO on Rh(111)
文献信息
D. Curulla, R. Linke, A. Clotet, J. M. Ricart, J. W. Niemantsverdriet
Adsorption of CO on Rh{111} has been studied by means of density functional calculations within the cluster model approach. Optimized structures and C–O stretching frequencies appear to be in good agreement with experiment and they permit the confirmation of the structural model suggested by Beutler et al. (A. Beutler, E. Lundgren, R. Nyholm, J. N. Andersen, B. Setlik and D. Heskett, Surf. Sci., 1997, 371, 381, A. Beutler, E. Lundgren, R. Nyholm, J. N. Andersen, B. Setlik and D. Heskett, Surf. Sci., 1998, 396, 117) using HRCLS. Vibrational frequency shift dependence on surface coverage has been analyzed in terms of dipole–dipole coupling and chemical effects. Furthermore, we discuss a third mechanism that is likely to be responsible for the shift to higher frequencies at high coverage regimes.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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