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

Konstantin Krautgasser1, Chiara Panosetti1, Dennis Palagin2

  • 1Department Chemie, Technische Universität München, Lichtenbergstr. 4, D-85748 Garching, Germany.

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This study introduces an enhanced basin hopping method using curvilinear coordinates for efficient molecular structure searches. The improved approach excels in determining complex molecular structures and adsorbates on surfaces.

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Area of Science:

  • Computational Materials Science
  • Chemistry
  • Physics

Background:

  • Efficient structure search is a critical challenge in computational materials science.
  • Existing methods often struggle with complex molecules and surface adsorbates.

Purpose of the Study:

  • To present a modified basin hopping global geometry optimization approach for enhanced structure search.
  • To extend the application of curvilinear coordinates to covalent molecules and surface adsorbates.

Main Methods:

  • Utilizing a modified basin hopping algorithm with a curvilinear coordinate system for global trial moves.
  • Employing automatically constructed delocalized internal coordinates resembling molecular vibrations.
  • Incorporating flexible constraints and local transformations for subunits of adsorbed molecules.

Main Results:

  • Demonstrated superior performance compared to standard Cartesian coordinate methods for two test systems.
  • Successfully applied the method to trans-β-ionylideneacetic acid on Au(111) and methane on Ag(111).
  • Generated chemically meaningful trial structures, enhancing search efficiency.

Conclusions:

  • The modified basin hopping approach with curvilinear coordinates offers a more efficient method for materials structure search.
  • This technique is effective for complex molecules and large adsorbates on surfaces.
  • The use of delocalized internal coordinates and flexible constraints improves the generation of relevant structures.