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Formation of a new archetypal Metal-Organic Framework from a simple monatomic liquid
KTH, School of Engineering Sciences (SCI), Mathematics (Dept.).
2014 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 141, no 23, 234503- p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2014. Vol. 141, no 23, 234503- p.
Keyword [en]
Zeolitic Imidazolate Frameworks, Phase-Transitions, Potentials, Core
National Category
Other Physics Topics
URN: urn:nbn:se:kth:diva-159378DOI: 10.1063/1.4903925ISI: 000346662700033ScopusID: 2-s2.0-84919628533OAI: diva2:785192

QC 20150202

Available from: 2015-02-02 Created: 2015-01-29 Last updated: 2015-02-02Bibliographically approved

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Dzugutov, Mikhail
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Mathematics (Dept.)
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