Driving forces for the phase transition of CuQ2-TCNQ molecular crystals

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dc.contributor.authorYu, DHen_AU
dc.contributor.authorKearley, GJen_AU
dc.contributor.authorLiu, Gen_AU
dc.contributor.authorMole, RAen_AU
dc.contributor.authorMcIntyre, GJen_AU
dc.contributor.authorTao, Xen_AU
dc.date.accessioned2021-12-17T03:34:59Zen_AU
dc.date.available2021-12-17T03:34:59Zen_AU
dc.date.issued2016-05-23en_AU
dc.date.statistics2021-12-07en_AU
dc.description.abstractThe driving forces for the phase transition and relative stability of the two forms of CuQ2-TCNQ molecular crystals have been studied using inelastic neutron scattering (INS), density functional theory (DFT), and Hirshfeld surface analysis. DFT molecular dynamics (MD) simulations show that form-II has a lower enthalpy, but with increasing temperature form-I becomes thermodynamically stable due to the greater entropy. INS and MD simulations both show that the entropy of the hydrogen-bond network that holds molecules together within layers is higher in form-I. The interlayer π–π interactions are also weaker in form-I, leading to an overall “loosening” of the structure. The phase transition is kinetically hindered by the requirement to re-optimize the orientation of the layers. The strong H-bond interactions keep the in-plane atomic arrangement stable, while the weak interlayer π–π interactions provide the coupling between layers during the phase-transition. This subtle interplay of the two interactions maintains the integrity of the crystal upon phase transition even with dramatic physical dimension changes. © The Royal Society of Chemistry 2016en_AU
dc.identifier.citationYu, D., Kearley, G. J., Liu, G., Mole, R. A., McIntyre, G. J., & Tao, X. (2016). Driving forces for the phase transition of CuQ2-TCNQ molecular crystals. CrystEngComm, 18(27), 5070-5073. doi:10.1039/C6CE00754Fen_AU
dc.identifier.issn1466-8033en_AU
dc.identifier.issue27en_AU
dc.identifier.journaltitleCrystEngCommen_AU
dc.identifier.pagination5070-5073en_AU
dc.identifier.urihttps://doi.org/10.1039/C6CE00754Fen_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/12546en_AU
dc.identifier.volume18en_AU
dc.language.isoenen_AU
dc.publisherRoyal Society of Chemistryen_AU
dc.subjectPhase transformationsen_AU
dc.subjectInelastic scatteringen_AU
dc.subjectMolecular dynamics methoden_AU
dc.subjectDensity functional methoden_AU
dc.subjectEnthalpyen_AU
dc.subjectHydrogenen_AU
dc.subjectPhase transformationsen_AU
dc.titleDriving forces for the phase transition of CuQ2-TCNQ molecular crystalsen_AU
dc.typeJournal Articleen_AU
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