Beyond the static corrugation model: Dynamic surfaces with the embedded atom method
نویسندگان
چکیده
The D2 on Cu(111) system has for many years been one of the major benchmark systems surface scientists. Generating configurations using embedded atom method (EAM), we investigate quality chemically accurate static corrugation model (SCM) including temperature effects, with a focus random displacement approach to its distorted generation. With this EAM potential, also treat our fully dynamically and shine further light not only SCM sudden but limited effect energy exchange surface. Reaction (in)elastic scattering probability curves, as well simulated time-of-flight spectra, show good agreement both earlier works experimental results, reactions showing preference atoms displaced away from incoming molecule. non-static establishes reaction elastic inelastic probabilities, even though some molecular translational is deposited into
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ژورنال
عنوان ژورنال: Journal of Chemical Physics
سال: 2021
ISSN: ['1520-9032', '1089-7690', '0021-9606']
DOI: https://doi.org/10.1063/5.0036611