An efficient method for determining zeolite vertex symbols

Michael Treacy, M. D. Foster, K. H. Randall

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

We present an efficient method for computing the topological vertex symbols of zeolite frameworks. The algorithm gets its efficiency by dividing the problem into a sequence of quickly executed breadth-first searches. For small rings (fewer than eight vertices), we find there is no speed gain compared with a distance table approach, both methods executing quickly. The main benefits occur for large rings, or when no ring exists, a situation that forces a fruitless search over the full model domain. In this situation, our method is typically 60 times faster.

Original languageEnglish (US)
Pages (from-to)255-260
Number of pages6
JournalMicroporous and Mesoporous Materials
Volume87
Issue number3
DOIs
StatePublished - Jan 9 2006

Keywords

  • Coordination sequence
  • Local cluster
  • Schläfli cluster
  • TOTOPOL
  • Vertex symbol

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials

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