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Vibrational fingerprint of the absorption properties of UiO-type MOF materials

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Vibrational fingerprint of the absorption properties of UiO-type MOF materials

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dc.contributor.author Van Yperen-De Deine, Andy es_ES
dc.contributor.author Hendrickx, Kevin es_ES
dc.contributor.author Vanduyfhuys, Louis es_ES
dc.contributor.author Sastre Navarro, German Ignacio es_ES
dc.contributor.author Van Der Voort, Pascal es_ES
dc.contributor.author Van Speybroeck, Veronique es_ES
dc.contributor.author Hemelsoet, Karen es_ES
dc.date.accessioned 2017-07-19T08:57:13Z
dc.date.available 2017-07-19T08:57:13Z
dc.date.issued 2016-03-25
dc.identifier.issn 1432-881X
dc.identifier.uri http://hdl.handle.net/10251/85434
dc.description.abstract [EN] The absorption properties of UiO-type metal-organic frameworks are computed using TD-DFT simulations on the organic linkers. A set of nine isoreticular structures, including the UiO-66 and UiO-67 materials and functionalized variants, are examined. The excitation energies from a static geometry optimization are compared with dynamic averages obtained from sampling the ground-state potential energy surface using molecular dynamics. The vibrational modes that impact the excitation energy are identified. This analysis is done using a recently proposed tool based on power spectra of the velocities and the excitation energies. The applied procedure allows including important factors influencing the absorption spectra, such as the periodic framework, linker variation and dynamical effects including harmonic and anharmonic nuclear motions. This methodology allows investigating in detail the vibrational fingerprint of the excitation energy of advanced materials such as MOFs and gives perspectives to tailor materials toward new light-based applications. es_ES
dc.description.sponsorship The Fund for Scientific Research-Flanders (FWO), the Research Board of Ghent University (BOF, UGent GOA Grant 01G00710) and BELSPO in the frame of IAP/7/05 for financial support. V. Van Speybroeck acknowledges funding from the European Research Council under the European Community's Seventh Framework Programme (FP7(2007-2013) Grant Agreement No. 240483), and from the European Union's Horizon 2020 research and innovation program (consolidator ERC Grant Agreement No. 647755-DYNPOR (2015-2020)). Computational resources and services were provided by the Stevin Supercomputer Infrastructure of Ghent University and by the Flemish Supercomputer Center (VSC), funded by the Hercules Foundation and the Flemish Government-Department EWI. G.S. thanks the Spanish government for the provision of Severo Ochoa project (SEV 2012-0267). en_EN
dc.description.sponsorship MINECO/SEV 2012-0267
dc.language Inglés es_ES
dc.publisher Springer Verlag (Germany) es_ES
dc.relation.ispartof Theoretical Chemistry Accounts: Theory, Computation, and Modeling es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Power spectra es_ES
dc.subject Molecular dynamics es_ES
dc.subject UiO frameworks es_ES
dc.subject TD-DFT es_ES
dc.subject Vibrational modes es_ES
dc.title Vibrational fingerprint of the absorption properties of UiO-type MOF materials es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1007/s00214-016-1842-8
dc.relation.projectID info:eu-repo/grantAgreement/EC/FP7/240483/EU/First principle chemical kinetics in nanoporous materials/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/EC/H2020/647755/EU/First principle molecular dynamics simulations for complex chemical transformations in nanoporous materials/ es_ES
dc.rights.accessRights Cerrado es_ES
dc.contributor.affiliation Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química es_ES
dc.description.bibliographicCitation Van Yperen-De Deine, A.; Hendrickx, K.; Vanduyfhuys, L.; Sastre Navarro, GI.; Van Der Voort, P.; Van Speybroeck, V.; Hemelsoet, K. (2016). Vibrational fingerprint of the absorption properties of UiO-type MOF materials. Theoretical Chemistry Accounts: Theory, Computation, and Modeling. 135(4):1-14. https://doi.org/10.1007/s00214-016-1842-8 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion http://doi.org/10.1007/s00214-016-1842-8 es_ES
dc.description.upvformatpinicio 1 es_ES
dc.description.upvformatpfin 14 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 135 es_ES
dc.description.issue 4 es_ES
dc.relation.senia 328075 es_ES
dc.identifier.eissn 1432-2234
dc.contributor.funder European Commission
dc.contributor.funder Ministerio de Economía y Competitividad
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