Abstract:The constant momentum transfer averaging method has been used to determine the surface structure of the Ag(ll0) surface. A contraction of 8% of the first layer spacing compared to the bulk value is found by comparing the shape of the averaged intensity profiles with kinematic calculations rather than the position of the peaks. This result agrees well with that obtained by a multiple scattering calculation.
“…The origin of these differences between experimental and calculated values is unclear, and we suggest that this is mostly due to temperature effects and sample preparation. This claim is supported by the calculated relaxation values for Cu (110) and Ag (110), which agree well with the experimental trend observed by LEED 83,89-92 and high-energy ion scattering (HEIS) 89 measurements for the Cu (110) surface and also by HEIS 93 measurements, shadow-cone-enhanced secondary ion mass spectroscopy (SIMS), 94 Rutherford backscattering, 95 and LEED 83 experiments for the Ag(110) surface, although earlier LEED studies [96][97][98][99] for Ag (110) reported a contraction of the first-layer spacing only. The rest of the (110) surfaces relax in a manner similar to Cu (110) and Ag (110).…”
Section: A Calculated Properties Of the Clean Surfacessupporting
The structure and bonding of halogens on various transition metal low-index surfaces has been studied by means of density functional theory (DFT) calculations using periodic slabs to model the surface. This approach is shown to be capable of reproducing available experimental data of naked and halogen-covered surfaces. Periodic trends are discerned and discussed for several properties, including metal-halogen bond distances and vibrational frequencies, adsorption energies, and bond ionicities, which have been evaluated by a Bader population analysis of the corresponding density. A simple correlation is discerned, relating the bond ionicity to the metal work function, so that higher work function surfaces are associated with more covalent bonding. Periodic trends in bond ionicities and metal-halogen vibrational frequencies are in harmony with corresponding data derived in an electrochemical environment, indicating that the metal-halogen bonding in vacuum share some features with the electrode metal surface-halogen bonding.
“…The origin of these differences between experimental and calculated values is unclear, and we suggest that this is mostly due to temperature effects and sample preparation. This claim is supported by the calculated relaxation values for Cu (110) and Ag (110), which agree well with the experimental trend observed by LEED 83,89-92 and high-energy ion scattering (HEIS) 89 measurements for the Cu (110) surface and also by HEIS 93 measurements, shadow-cone-enhanced secondary ion mass spectroscopy (SIMS), 94 Rutherford backscattering, 95 and LEED 83 experiments for the Ag(110) surface, although earlier LEED studies [96][97][98][99] for Ag (110) reported a contraction of the first-layer spacing only. The rest of the (110) surfaces relax in a manner similar to Cu (110) and Ag (110).…”
Section: A Calculated Properties Of the Clean Surfacessupporting
The structure and bonding of halogens on various transition metal low-index surfaces has been studied by means of density functional theory (DFT) calculations using periodic slabs to model the surface. This approach is shown to be capable of reproducing available experimental data of naked and halogen-covered surfaces. Periodic trends are discerned and discussed for several properties, including metal-halogen bond distances and vibrational frequencies, adsorption energies, and bond ionicities, which have been evaluated by a Bader population analysis of the corresponding density. A simple correlation is discerned, relating the bond ionicity to the metal work function, so that higher work function surfaces are associated with more covalent bonding. Periodic trends in bond ionicities and metal-halogen vibrational frequencies are in harmony with corresponding data derived in an electrochemical environment, indicating that the metal-halogen bonding in vacuum share some features with the electrode metal surface-halogen bonding.
“…These measurements can be correlated with the electrochemical response (representative CVs can be found in refs , ). The CVs exhibit a broad reversible feature between ∼−0.8 and −0.4 V that can be assigned to the adsorption of hydroxide anions in agreement with various in situ , ,,,, ex situ , ,,, and classical electrochemical measurements in alkaline electrolyte. The specific adsorption of hydroxide species, OH ad , is a precursor to the formation of silver oxides at potentials more positive than −0.1 V .…”
The structure of the electrochemical double layer at the interface between Ag(hkl) electrodes and 0.1 M NaOH electrolyte has been probed using in situ surface X-ray diffraction (SXRD) measurements. The three low-index Ag(hkl) surfaces were prepared and characterized under ultra-high vacuum (UHV) conditions before being transferred into the electrochemical environment. Crystal truncation rod (CTR) measurements were made at negative potentials (just negative of the pzc), where there is no specific adsorption onto the electrode surfaces, and at more positive potentials, where hydroxide species is specifically adsorbed. The measurements quantify the relaxation at the metal electrode surfaces and, through the specular CTR, give information about layering on the electrolyte side of the interface. Strong layering effects are observed on the Ag(111) and Ag(110) surfaces, whereas on Ag(001) the layering is much weaker and we attribute this to the symmetry mismatch to the adsorbing water network. The effect of saturating the electrolyte with carbon monoxide (CO) was also examined, and structural changes were only observed on the Ag(110) surface. The changes observed suggest a stabilization of a coadsorbed CO−OH adlayer due to charge redistribution that delays the onset of CO oxidation.
2014 En utilisant un modèle de liaisons fortes nous étudions la relaxation des distances dans un film mince de structure cubique en fonction de la taille. Nous discutons les résultats et les comparons à ceux obtenus pour une chaîne linéaire. Abstract. 2014 By using a tight-binding model we study the relaxation of the distances in a cubic film when the width is varied. We discuss our results and compare them to those obtained for a linear chain.
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