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

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• 作者：Andy Van Yperen-De Deyne ; Kevin Hendrickx…
• 关键词：Power spectra ; Molecular dynamics ; UiO frameworks ; TD ; DFT ; Vibrational modes
• 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
• 出版年：2016
• 出版时间：April 2016
• 年：2016
• 卷：135
• 期：4
• 全文大小：4,558 KB
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• 作者单位：Andy Van Yperen-De Deyne (1) (4)
  Kevin Hendrickx (1) (2)
  Louis Vanduyfhuys (1)
  German Sastre (3)
  Pascal Van Der Voort (2)
  Veronique Van Speybroeck (1)
  Karen Hemelsoet (1)
  
  1. Center for Molecular Modeling (CMM), Ghent University, Technologiepark 903, 9052, Zwijnaarde, Belgium
  4. ArcelorMittal Gent, John Kennedylaan 51, 9042, Ghent, Belgium
  2. Department of Inorganic and Physical Chemistry, Center for Ordered Materials, Organometallics and Catalysis (COMOC), Ghent University, Krijgslaan 281 (S3), 9000, Ghent, Belgium
  3. Instituto de Tecnologia Quimica UPV-CSIC, Universidad Politecnica de Valencia, Av. Los Naranjos s/n, 46022, Valencia, Spain
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Theoretical and Computational Chemistry
  Inorganic Chemistry
  Organic Chemistry
  Physical Chemistry
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1432-2234

文摘

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.