Science and Technology Production
Congress
Authorship
Gabriela Grad
;
M. C. Giménez
;
Edgardo Bonzi
Date
2024
Publishing House and Editing Place
Centro atómico Bariloche
Summary
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SIGEVA
We studied the adsorption and diffusion of silver atoms on the Au(001) surface using Density Functional Theory (DFT) calculations and the Generalized Gradient Approximation (GGA) in the Perdew-Burke-Ernzerhof (PBE) version. This approach has proven effective for accurately predicting total energetic properties. Initially, we analyzed the structural properties of the (001), (110), and (111) orientations of gold. Subsequently, the adsorption behavior of silver atoms on the Au(001) surface was exa...
We studied the adsorption and diffusion of silver atoms on the Au(001) surface using Density Functional Theory (DFT) calculations and the Generalized Gradient Approximation (GGA) in the Perdew-Burke-Ernzerhof (PBE) version. This approach has proven effective for accurately predicting total energetic properties. Initially, we analyzed the structural properties of the (001), (110), and (111) orientations of gold. Subsequently, the adsorption behavior of silver atoms on the Au(001) surface was examined, evaluating adsorption energies at various sites such as hollow, bridge, and top. Thisanalysis identified the most favorable adsorption sites. Additionally, diffusion rates were calculated to understand the movement of silver atoms across the surface. We investigated the diffusion of silver atoms from their most stable adsorption site to neighboring sites, determining diffusion barriers and rates using the Nudged Elastic Band (NEB) method.
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Key Words
AdsorptionGoldSilverDFT