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  LEED I/V determination of the structure of a MoO3 monolayer on Au(111): Testing the performance of the CMA-ES evolutionary strategy algorithm, differential evolution, a genetic algorithm and tensor LEED based structural optimization

Primorac, E., Kuhlenbeck, H., & Freund, H.-J. (2016). LEED I/V determination of the structure of a MoO3 monolayer on Au(111): Testing the performance of the CMA-ES evolutionary strategy algorithm, differential evolution, a genetic algorithm and tensor LEED based structural optimization. Surface Science, 649, 90-100. doi:10.1016/j.susc.2016.01.030.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-002A-127C-B Version Permalink: https://hdl.handle.net/21.11116/0000-0000-75BE-7
Genre: Journal Article

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Paper_IV-LEED_MoO3-Mod.pdf (Preprint), 8MB
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Paper_IV-LEED_MoO3 - supplemental material-Mod.pdf (Supplementary material), 947KB
 
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 Creators:
Primorac, Elena1, Author           
Kuhlenbeck, Helmut1, Author           
Freund, Hans-Joachim1, Author           
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1Chemical Physics, Fritz Haber Institute, Max Planck Society, ou_24022              

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 Abstract: The structure of a thin MoO3 layer on Au(111) with a c(4 × 2) superstructure was studied with LEED I/V analysis. As proposed previously (Quek et al., Surf. Sci. 577 (2005) L71), the atomic structure of the layer is similar to that of a MoO3 single layer as found in regular α-MoO3. The layer on Au(111) has a glide plane parallel to the short unit vector of the c(4 × 2) unit cell and the molybdenum atoms are bridge-bonded to two surface gold atoms with the structure of the gold surface being slightly distorted. The structural refinement of the structure was performed with the CMA-ES evolutionary strategy algorithm which could reach a Pendry R-factor of ∼0.044. In the second part the performance of CMA-ES is compared with that of the differential evolution method, a genetic algorithm and the Powell optimization algorithm employing I/V curves calculated with tensor LEED.

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 Dates: 2015-11-302016-01-162016-02-122016-07
 Publication Status: Issued
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.susc.2016.01.030
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Title: Surface Science
  Abbreviation : Surf. Sci.
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier
Pages: 11 Volume / Issue: 649 Sequence Number: - Start / End Page: 90 - 100 Identifier: Other: 0039-6028
CoNE: https://pure.mpg.de/cone/journals/resource/0039-6028