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Global structure search for molecules on surfaces : efficient sampling with curvilinear coordinates
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Krautgasser, Konstantin, Panosetti, Chiara, Palagin, Dennis, Reuter, Karsten and Maurer, Reinhard J. (2016) Global structure search for molecules on surfaces : efficient sampling with curvilinear coordinates. Journal of Chemical Physics, 145 . 084117. ISSN 0021-9606.
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Official URL: https://doi.org/10.1063/1.4961259
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.
Item Type: | Journal Article | |||||||||||||||
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Subjects: | T Technology > T Technology (General) | |||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | |||||||||||||||
Library of Congress Subject Headings (LCSH): | Nonconvex programming, Curvilinear coordinates, Materials science | |||||||||||||||
Journal or Publication Title: | Journal of Chemical Physics | |||||||||||||||
Publisher: | American Institute of Physics | |||||||||||||||
ISSN: | 0021-9606 | |||||||||||||||
Official Date: | 31 August 2016 | |||||||||||||||
Dates: |
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Volume: | 145 | |||||||||||||||
Article Number: | 084117 | |||||||||||||||
Status: | Peer Reviewed | |||||||||||||||
Publication Status: | Published | |||||||||||||||
Access rights to Published version: | Restricted or Subscription Access | |||||||||||||||
Date of first compliant deposit: | 7 December 2017 | |||||||||||||||
Date of first compliant Open Access: | 7 December 2017 | |||||||||||||||
RIOXX Funder/Project Grant: |
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