127 research outputs found
Cl electrosorption on Ag(100): Lateral interactions and electrosorption valency from comparison of Monte Carlo simulations with chronocoulometry experiments
We present Monte Carlo Simulations using an equilibrium lattice-gas model for
the electrosorption of Cl on Ag(100) single-crystal surfaces. Fitting the
simulated isotherms to chronocoulometry experiments, we extract parameters such
as the electrosorption valency gamma and the next-nearest-neighbor lateral
interaction energy phi_nnn. Both coverage-dependent and coverage independent
gamma were previously studied assuming a constant phi_nnn [I. Abou Hamad, Th.
Wandlowski, G. Brown, P.A. Rikvold, J. Electroanal. Chem. 554-555 (2003) 211].
Here, a self-consistent, entirely electrostatic picture of the lateral
interactions with a coverage-dependent phi_nnn is developed, and a relationship
between phi_nnn and gamma is investigated for Cl on Ag(100).Comment: Accepted for publication in Electrochimica Acta, 10 pages, 7 figures,
2 tables and an appendi
Electrosorption of Br and Cl on Ag(100): Experiments and Computer Simulations
We present chronocoulometry experiments and equilibrium Monte Carlo
simulations for the electrosorption of Br and Cl on Ag(100) single-crystal
electrode surfaces. Two different methods are used to calculate the long-range
part of the adsorbate-adsorbate interactions. The first method is a
truncated-sum approach, while the second is a mean-field-enhanced truncated-sum
approach. To compare the two methods, the resulting isotherms are fit to
experimental adsorption isotherms, assuming both a constant electrosorption
valency &gamma and also a coverage-dependent &gamma. While a constant &gamma
fits the Br/Ag(100) well, a coverage-dependent or potential-dependent &gamma is
needed for Cl/Ag(100)
Ab initio calculations for bromine adlayers on the Ag(100) and Au(100) surfaces: the c(2x2) structure
Ab initio total-energy density-functional methods with supercell models have
been employed to calculate the c(2x2) structure of the Br-adsorbed Ag(100) and
Au(100) surfaces. The atomic geometries of the surfaces and the preferred
bonding sites of the bromine have been determined. The bonding character of
bromine with the substrates has also been studied by analyzing the electronic
density of states and the charge transfer. The calculations show that while the
four-fold hollow-site configuration is more stable than the two-fold
bridge-site topology on the Ag(100) surface, bromine prefers the bridge site on
the Au(100) surface. The one-fold on-top configuration is the least stable
configuration on both surfaces. It is also observed that the second layer of
the Ag substrate undergoes a small buckling as a consequence of the adsorption
of Br. Our results provide a theoretical explanation for the experimental
observations that the adsorption of bromine on the Ag(100) and Au(100) surfaces
results in different bonding configurations.Comment: 10 pages, 4 figure, 5 tables, Phys. Rev. B, in pres
Charge Transport with Single Molecules ? An Electrochemical Approach
Nagasaki Symposium on Nano-Dynamics 2008 (NSND2008) 平成20年1月29日(火)於長崎大学 Invited Lectur
Two-dimensional assembly and local redox-activity of molecular hybrid structures in an electrochemical environment
The Electrochemical Solid/Liquid Interface - A Fascinating Approach to Molecular Structure and Functionality
Structure and reactivity at Electrochemical Interfaces - Electrochemistry of Functional Nanostructures
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