Density functional theory study of chlorine adsorption on the Pt(111) surface

The adsorption of chlorine on the Pt(111) surface in a 3×3 R30° pattern has been investigated by density functional theory. The local density approximation (LDA) functional gives chlorine adsorption at the Hcp hollow sites as the preferred site. We also examine the convergence of computed properties...

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Bibliographic Details
Published in:Surface science 2013-11, Vol.617, p.233-236
Main Authors: Hao, Jun-Hua, Jiang, Run, Yin, Yu-Hua, Wang, Yu-Fang, Jin, Qing-Hua
Format: Article
Language:English
Subjects:
Adsorption
Approximation
Charge transfer
Chlorine
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Convergence
Cross-disciplinary physics: materials science
rheology
Density
Density functional calculations
Density functional theory
Exact sciences and technology
Mathematical analysis
Physics
Platinum
Surface chemistry
Surfaces
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Summary:The adsorption of chlorine on the Pt(111) surface in a 3×3 R30° pattern has been investigated by density functional theory. The local density approximation (LDA) functional gives chlorine adsorption at the Hcp hollow sites as the preferred site. We also examine the convergence of computed properties with respect to the use of finite-temperature density functional theory and demonstrate that fully converged calculations reproduce bulk modulus, elastic constants, cohesive energy and surface energies in full agreement with experimental data and previous calculations. [Display omitted] •We examine the convergence of Pt bulk with respect to the finite-temperature.•We calculate the bulk modulus, elastic constants and surface energies of Pt.•We report the Cl adsorption geometry and energetic on Pt(111) within DFT.
ISSN:0039-6028
1879-2758
DOI:10.1016/j.susc.2013.08.006