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Identifying the Role of Terahertz Vibrations in Metal-Organic Frameworks: From Gate-Opening Phenomenon to Shear-Driven Structural Destabilization

Articolo
Data di Pubblicazione:
2014
Abstract:
We present an unambiguous identification of low-frequency terahertz vibrations in the archetypal imidazole-based metal-organic framework (MOF) materials: ZIF-4, ZIF-7, and ZIF-8, all of which adopt a zeolite-like nanoporous structure. Using inelastic neutron scattering and synchrotron radiation far-infrared absorption spectroscopy, in conjunction with density functional theory (DFT), we have pinpointed all major sources of vibrational modes. Ab initio DFT calculations revealed the complex nature of the collective THz modes, which enable us to establish detailed correlations with experiments. We discover that low-energy conformational dynamics offers multiple pathways to elucidate novel physical phenomena observed in MOFs. New evidence demonstrates that THz modes are intrinsically linked, not only to anomalous elasticity underpinning gate-opening and pore-breathing mechanisms, but also to shear-induced phase transitions and the onset of structural instability.
Tipologia CRIS:
03A-Articolo su Rivista
Elenco autori:
Matthew R. Ryder;Bartolomeo Civalleri;Thomas D. Bennett;Sebastian Henke;Svemir Rudić;Gianfelice Cinque;Felix Fernandez-Alonso;Jin-Chong Tan
Autori di Ateneo:
CIVALLERI Bartolomeo
Link alla scheda completa:
https://iris.unito.it/handle/2318/157861
Link al Full Text:
https://iris.unito.it/retrieve/handle/2318/157861/28219/THz_vib_ZIFs_PhysRevLett.113.215502.pdf
https://iris.unito.it/retrieve/handle/2318/157861/28222/THz_vib_ZIFs_PhysRevLett.113.215502_supp.pdf
Pubblicato in:
PHYSICAL REVIEW LETTERS
Journal
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