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Global Materials Structure Search with Chemically Motivated Coordinates.

Chiara Panosetti1, Konstantin Krautgasser1, Dennis Palagin2

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

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Summary
This summary is machine-generated.

This study introduces a new computational method using collective curvilinear coordinates to efficiently discover reaction pathways in complex materials. The approach enhances the search for low-energy structures, aiding in rational process design for nanomaterials.

Keywords:
Basin hoppingadsorbate structure searchcurvilinear coordinatesdelocalized internalsglobal optimization

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Area of Science:

  • Computational Materials Science
  • Materials Discovery
  • Nanomaterials

Background:

  • Identifying reaction pathways in complex composite materials and nanostructures is a major challenge in computational materials discovery.
  • Rational process design requires first-principles atomistic insight into chemically relevant intermediates.

Purpose of the Study:

  • To develop an efficient global structure search method for identifying relevant reaction pathways.
  • To enhance the generation of chemically meaningful trial structures for covalently bound systems.
  • To improve the efficiency of discovering low-energy structures in complex materials.

Main Methods:

  • Modification of global geometry optimization schemes by employing automatically generated collective curvilinear coordinates.
  • Utilizing coordinates similar to molecular vibrations to generate meaningful trial structures.
  • Application to hydrogenated silicon (Si) clusters and silicon-cluster soft landing on Si(001) surfaces.

Main Results:

  • Significantly increased efficiency in identifying low-energy structures for hydrogenated Si clusters.
  • Successful extensive sampling of potential products from silicon-cluster soft landing.
  • Demonstrated utility of collective curvilinear coordinates for complex systems.

Conclusions:

  • The developed method using collective curvilinear coordinates offers a more efficient approach to computational materials discovery.
  • This technique provides valuable atomistic insight for rational process design in nanomaterials.
  • The enhanced search efficiency is crucial for exploring complex reaction pathways and material properties.