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  Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates

Krautgasser, K., Panosetti, C., Palagin, D., Reuter, K., & Maurer, R. J. (2016). Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates. The Journal of Chemical Physics, 145(8): 084117. doi:10.1063/1.4961259.

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 Creators:
Krautgasser, Konstantin1, Author
Panosetti, Chiara1, Author
Palagin, Dennis2, Author
Reuter, Karsten1, Author           
Maurer, Reinhard J.3, Author
Affiliations:
1Chair for Theoretical Chemistry, Catalysis Research Center, Technische Universität München, ou_persistent22              
2Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ, United Kingdom, ou_persistent22              
3Department of Chemistry, Yale University, New Haven, Connecticut 06520, USA, ou_persistent22              

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 Abstract: Efficient structure search is a major challenge in computational materials science. We present a modification of the basin hopping global geometry optimization approach that uses a curvilinear coordinate system to describe global trial moves. This approach has recently been shown to be efficient in structure determination of clusters [C. Panosetti et al., Nano Lett. 15, 8044–8048 (2015)] and is here extended for its application to covalent, complex molecules and large adsorbates on surfaces. The employed automatically constructed delocalized internal coordinates are similar to molecular vibrations, which enhances the generation of chemically meaningful trial structures. By introducing flexible constraints and local translation and rotation of independent geometrical subunits, we enable the use of this method for molecules adsorbed on surfaces and interfaces. For two test systems, trans-β-ionylideneacetic acid adsorbed on a Au(111) surface and methane adsorbed on a Ag(111) surface, we obtain superior performance of the method compared to standard optimization moves based on Cartesian coordinates.

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Language(s): eng - English
 Dates: 2016-06-172016-07-312016-08-312016-08-28
 Publication Status: Issued
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.4961259
 Degree: -

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Title: The Journal of Chemical Physics
  Abbreviation : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: 12 Volume / Issue: 145 (8) Sequence Number: 084117 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226