English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
Add to Basket
  DetailsSummary

Released
Journal Article

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

MPS-Authors
/persons/resource/persons21973

Primorac,  Elena
Chemical Physics, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons21774

Kuhlenbeck,  Helmut
Chemical Physics, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons21524

Freund,  Hans-Joachim
Chemical Physics, Fritz Haber Institute, Max Planck Society;

External Resource
No external resources are shared
Fulltext (restricted access)
There are currently no full texts shared for your IP range.
Fulltext (public)
Supplementary Material (public)
There is no public supplementary material available
Citation

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.


Cite as: https://hdl.handle.net/11858/00-001M-0000-002A-127C-B
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.