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Title: Formation of a new archetypal Metal-Organic Framework from a simple monatomic liquid

We report a molecular-dynamics simulation of a single-component system of particles interacting via a spherically symmetric potential that is found to form, upon cooling from a liquid state, a low-density porous crystalline phase. Its structure analysis demonstrates that the crystal can be described by a net with a topology that belongs to the class of topologies characteristic of the Metal-Organic Frameworks (MOFs). The observed net is new, and it is now included in the Reticular Chemistry Structure Resource database. The observation that a net topology characteristic of MOF crystals, which are known to be formed by a coordination-driven self-assembly process, can be reproduced by a thermodynamically stable configuration of a simple single-component system of particles opens a possibility of using these models in studies of MOF nets. It also indicates that structures with MOF topology, as well as other low-density porous crystalline structures can possibly be produced in colloidal systems of spherical particles, with an appropriate tuning of interparticle interaction.
Authors:
;  [1] ;  [2] ;  [3]
  1. Department of Materials and Environmental Chemistry, Stockholm University, S-106 91 Stockholm (Sweden)
  2. Department of Mathematics, Royal Institute of Technology, S-100 44 Stockholm (Sweden)
  3. Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287 (United States)
Publication Date:
OSTI Identifier:
22413343
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 23; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CRYSTALS; DENSITY; INTERACTIONS; LIQUIDS; MOLECULAR DYNAMICS METHOD; ORGANOMETALLIC COMPOUNDS; PARTICLES; POROUS MATERIALS; SIMULATION