title: Formation of a new archetypal Metal-Organic Framework from a simple monatomic liquid.
abstract: 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.affiliation: Department of Materials and Environmental Chemistry, Stockholm University, S-106 91 Stockholm, Sweden.
authors.forename: Alfredo
authors.initials: A
authors.lastname: Metere
authors.affiliation: Department of Materials and Environmental Chemistry, Stockholm University, S-106 91 Stockholm, Sweden.
authors.forename: Peter
authors.initials: P
authors.lastname: Oleynikov
authors.affiliation: Department of Mathematics, Royal Institute of Technology, S-100 44 Stockholm, Sweden.
authors.forename: Mikhail
authors.initials: M
authors.lastname: Dzugutov
authors.affiliation: Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287, USA.
authors.forename: Michael
authors.initials: M
authors.lastname: O'Keeffe