An effective Hamiltonian for sulfur adsorption at Au(1 0 0) surface |
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Authors: | T ?lusarski |
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Institution: | Faculty of Physics, A. Mickiewicz University, ul. Umultowska 85, 61-614 Poznań, Poland |
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Abstract: | Adsorption of sulfur at the (1 0 0) surface of gold is analyzed with the help of the density functional theory (DFT). Potential energy surface for a single S atom at the Au(1 0 0) surface is computed and a simple analytical formula was found to reproduce the ab initio results to a good accuracy. Vibration frequencies of the adsorbed S atom are computed using the harmonic approximation and the contribution of zero-point motion to the adsorption energy is evaluated. The effects of surface Au atoms relaxation in the sulfur adsorption is analyzed. The interactions between S atoms adsorbed at the nearest and the next nearest equivalent adsorption sites are computed and used to define the effective Hamiltonian describing the interactions between the adsorbed sulfur atoms. |
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Keywords: | Density functional calculations Ising models Atom-solid interactions Chemisorption Surface diffusion Surface relaxation and reconstruction Vibrations of adsorbed molecules Gold |
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