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Ring connectivity: measuring network connectivity in network covalent solids.

Surendra K Jain1, Keith E Gubbins

  • 1Center for High Performance Simulation and Department of Chemical and Biomolecular Engineering, North Carolina State University at Raleigh, Box 7905, Raleigh, NC 27695-7905, USA. Skjain2@unity.ncsu.edu

Langmuir : the ACS Journal of Surfaces and Colloids
|January 24, 2007
PubMed
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This study introduces a new method to analyze ring connectivity in amorphous materials, revealing clustered ring structures in disordered carbons that resemble defective graphene segments. This provides deeper insights into medium-range order in covalent solids.

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Condensed Matter Physics

Background:

  • Atomistic models of amorphous materials use ring statistics to assess medium-range order.
  • Current methods quantify ring numbers but not their spatial arrangement or clustering.

Purpose of the Study:

  • To develop and apply a novel method for calculating ring connectivity and clustering in amorphous materials.
  • To investigate the structural organization of rings in disordered carbon models.

Main Methods:

  • Rings were identified using the shortest path criteria.
  • Connected rings were grouped into clusters to quantify connectivity.
  • The method was applied to disordered carbon models generated via reverse Monte Carlo simulations.

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Main Results:

  • Five-, six-, and seven-membered rings in disordered carbons form interconnected clusters.
  • These clusters exhibit structural similarities to twisted, defective graphene segments.
  • The identified clusters offer insights into the larger-scale arrangement of atoms in microporous carbons.

Conclusions:

  • The developed method effectively quantifies ring connectivity, revealing complex clustering patterns.
  • The findings enhance understanding of medium-range order in disordered covalent solids.
  • This approach is broadly applicable to various network covalent materials containing rings.