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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
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Hypervalency in amorphous chalcogenides.

T H Lee1,2, S R Elliott3,4,5

  • 1Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK. thl@knu.ac.kr.

Nature Communications
|March 19, 2022
PubMed
Summary
This summary is machine-generated.

Hypervalency in amorphous chalcogenides is explained by a new model, revealing its link to material properties and large Born effective charges. This study explores hypervalent structural units in condensed phases.

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Area of Science:

  • Materials Science
  • Solid-State Chemistry
  • Computational Chemistry

Background:

  • Hypervalency explains bonding in molecules violating the octet rule.
  • Hypervalency in condensed phases, particularly amorphous solids, is under-explored.
  • Amorphous chalcogenides are technologically important materials.

Purpose of the Study:

  • To elucidate the principles of hypervalency in amorphous chalcogenide materials.
  • To investigate the relationship between hypervalency and material properties.
  • To explore the role of cation lone pairs in hypervalent bonding.

Main Methods:

  • Ab initio molecular-dynamics simulations.
  • Development and application of the multi-centre hyperbonding model.
  • Analysis of hypervalent structural units and Born effective charges.

Main Results:

  • A material-dependent tendency towards hypervalency was identified.
  • The multi-centre hyperbonding model explains the origin of hypervalency.
  • A direct relationship between hypervalency and large Born effective charges was revealed.
  • Interactions with cation s2 lone pairs (LPs) significantly influence material properties.

Conclusions:

  • Hypervalency is a crucial aspect of chemical interactions in amorphous and crystalline chalcogenide solids.
  • The extended hyperbonding model provides a comprehensive understanding of bonding in these materials.
  • Understanding hypervalency is key to tailoring properties of chalcogenide materials.