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 language | English (US) |
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Pages (from-to) | 255-260 |
Number of pages | 6 |
Journal | Microporous and Mesoporous Materials |
Volume | 87 |
Issue number | 3 |
DOIs | |
State | Published - Jan 9 2006 |
Keywords
- Coordination sequence
- Local cluster
- Schläfli cluster
- TOTOPOL
- Vertex symbol
ASJC Scopus subject areas
- General Chemistry
- General Materials Science
- Condensed Matter Physics
- Mechanics of Materials