Calculation of the infrared frequency and the damping constant (full width at half maximum) for metal organic frameworks

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dc.authoridAksoy, Sinan/0000-0002-5537-2966
dc.authoridYurtseven, Hasan Hamit/0000-0002-7745-6490
dc.contributor.authorKurt, M.
dc.contributor.authorYurtseven, H.
dc.contributor.authorKurt, A.
dc.contributor.authorAksoy, S.
dc.date.accessioned2025-01-27T20:49:31Z
dc.date.available2025-01-27T20:49:31Z
dc.date.issued2019
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractThe rho(NH2) infrared (IR) frequencies and the corresponding full width at half maximum (FWHM) values for (CH3)(2)(NH2FeMII)-M-III(HCOO)(6) (DMFeM, M = Ni, Zn, Cu, Fe, and Mg) are analyzed at various temperatures by using the experimental data from the literature. For the analysis of the IR frequencies of the rho(NH2) mode which is associated with the structural phase transitions in those metal structures, the temperature dependence of the mode frequency is assumed as an order parameter and the IR frequencies are calculated by using the molecular field theory. Also, the temperature dependence of the IR frequencies and of the damping constant as calculated from the models of pseudospin (dynamic disorder of dimethylammonium (DMA(+)) cations)-phonon coupling (PS) and of the energy fluctuation (EF), is fitted to the observed data for the wavenumber and FWHM of the rho(NH2) IR mode of the niccolites studied here. We find that the observed behavior of the IR frequencies and the FWHM of this mode can be described adequately by the models studied for the crystalline structures of interest. This method of calculating the frequencies (IR and Raman) and FWHM of modes which are responsible for the phase transitions can also be applied to some other metal organic frameworks.
dc.identifier.doi10.1088/1674-1056/28/6/066401
dc.identifier.issn1674-1056
dc.identifier.issn1741-4199
dc.identifier.issue6
dc.identifier.scopus2-s2.0-85069710065
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1088/1674-1056/28/6/066401
dc.identifier.urihttps://hdl.handle.net/20.500.12428/25202
dc.identifier.volume28
dc.identifier.wosWOS:000471647900001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherIop Publishing Ltd
dc.relation.ispartofChinese Physics B
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectinfrared (IR) frequency
dc.subjectfull width at half maximum (FWHM)
dc.subjectphase transitions
dc.subjectrho(NH2) mode
dc.subjectniccolites
dc.titleCalculation of the infrared frequency and the damping constant (full width at half maximum) for metal organic frameworks
dc.typeArticle

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