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Borophene nanoclusters: Energetics and structures from analytical potentials.

Farideh Zergani1, Jorge M C Marques1, Massimiliano Bartolomei2

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Borophene monomers, prototypes of 2D boron materials, interact via weak van der Waals forces. Computational models reveal distinct cluster structures for B12 and B36, paving the way for novel nanomaterials.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Condensed Matter Physics

Background:

  • Boron exhibits unique chemical properties, complementing carbon.
  • Borophene, a 2D allotrope of boron, is analogous to graphene.
  • Understanding interatomic interactions in borophene is crucial for material design.

Purpose of the Study:

  • Investigate the strength and nature of intermolecular interactions in borophene monomers (B12 and B36).
  • Develop accurate potential energy surfaces (PESs) for modeling borophene clusters.
  • Explore the structural and energetic properties of (B12)n and (B36)n clusters.

Main Methods:

  • Ab initio and density functional theory calculations to generate accurate PESs.
  • Development of analytical PESs for intermolecular interactions.
  • Global geometry optimization procedures for cluster analysis.

Main Results:

  • Borophene monomers interact via weak van der Waals forces, influenced by antiaromatic effects.
  • Stable (B12)n clusters form cage-like structures with increasing n.
  • (B36)n clusters exhibit stacked or herringbone arrangements.

Conclusions:

  • The study provides accurate models for borophene interactions and cluster formation.
  • Distinct structural motifs for B12 and B36 clusters are identified.
  • Findings suggest the potential for novel 2D borophene materials with unique properties for nanotechnology.