Heterogeneity of functional groups in a metal-organic framework displays magic number ratios

Andrew C.H. Sue, Ranjan V. Mannige, Hexiang Deng, Dennis Cao, Cheng Wang, Felipe Gándara, J. Fraser Stoddart*, Stephen Whitelam, Omar M. Yaghi

*Corresponding author for this work

Research output: Contribution to journalArticle

29 Scopus citations

Abstract

Multiple organic functionalities can now be apportioned into nanoscale domains within a metal-coordinated framework, posing the following question: how do we control the resulting combination of "heterogeneity and order"? Here, we report the creation of a metal-organic framework, MOF-2000, whose two component types are incorporated in a 2:1 ratio, even when the ratio of component types in the starting solution is varied by an order of magnitude. Statistical mechanical modeling suggests that this robust 2:1 ratio has a nonequilibrium origin, resulting from kinetic trapping of component types during framework growth. Our simulations show how other "magic number" ratios of components can be obtained by modulating the topology of a framework and the noncovalent interactions between component types, a finding that may aid the rational design of functional multicomponent materials.

Original languageEnglish (US)
Pages (from-to)5591-5596
Number of pages6
JournalProceedings of the National Academy of Sciences of the United States of America
Volume112
Issue number18
DOIs
StatePublished - May 5 2015

Keywords

  • Metal-organic framework
  • Monte Carlo simulation
  • Out of equilibrium
  • Polycrystalline

ASJC Scopus subject areas

  • General

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