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

Author
Organization
Project
BOF, UGent GOA Grant 01G00710
Project
ERC Grant Agreement No. 647755-DYNPOR
Project
BELSPO in the frame of IAP/7/05
Abstract
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.
Keywords
SPACE GAUSSIAN PSEUDOPOTENTIALS, METAL-ORGANIC FRAMEWORKS, MOLECULAR-DYNAMICS, COORDINATION POLYMERS, SIMULATIONS, DENSITY, PHOTOCATALYSIS, NANOPARTICLES, PERFORMANCE, DERIVATIVES, Power spectra, Molecular dynamics, UiO frameworks, TD-DFT, Vibrational modes

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Citation

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MLA
Van Yperen-De Deyne, Andy et al. “Vibrational Fingerprint of the Absorption Properties of UiO-type MOF Materials.” THEORETICAL CHEMISTRY ACCOUNTS 135.4 (2016): n. pag. Print.
APA
Van Yperen-De Deyne, A., Hendrickx, K., Vanduyfhuys, L., Sastre, G., Van Der Voort, P., Van Speybroeck, V., & Hemelsoet, K. (2016). Vibrational fingerprint of the absorption properties of UiO-type MOF materials. THEORETICAL CHEMISTRY ACCOUNTS, 135(4).
Chicago author-date
Van Yperen-De Deyne, Andy, Kevin Hendrickx, Louis Vanduyfhuys, German Sastre, Pascal Van Der Voort, Veronique Van Speybroeck, and Karen Hemelsoet. 2016. “Vibrational Fingerprint of the Absorption Properties of UiO-type MOF Materials.” Theoretical Chemistry Accounts 135 (4).
Chicago author-date (all authors)
Van Yperen-De Deyne, Andy, Kevin Hendrickx, Louis Vanduyfhuys, German Sastre, Pascal Van Der Voort, Veronique Van Speybroeck, and Karen Hemelsoet. 2016. “Vibrational Fingerprint of the Absorption Properties of UiO-type MOF Materials.” Theoretical Chemistry Accounts 135 (4).
Vancouver
1.
Van Yperen-De Deyne A, Hendrickx K, Vanduyfhuys L, Sastre G, Van Der Voort P, Van Speybroeck V, et al. Vibrational fingerprint of the absorption properties of UiO-type MOF materials. THEORETICAL CHEMISTRY ACCOUNTS. 2016;135(4).
IEEE
[1]
A. Van Yperen-De Deyne et al., “Vibrational fingerprint of the absorption properties of UiO-type MOF materials,” THEORETICAL CHEMISTRY ACCOUNTS, vol. 135, no. 4, 2016.
@article{7192416,
  abstract     = {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.},
  articleno    = {102},
  author       = {Van Yperen-De Deyne, Andy and Hendrickx, Kevin and Vanduyfhuys, Louis and Sastre, German and Van Der Voort, Pascal and Van Speybroeck, Veronique and Hemelsoet, Karen},
  issn         = {1432-881X},
  journal      = {THEORETICAL CHEMISTRY ACCOUNTS},
  keywords     = {SPACE GAUSSIAN PSEUDOPOTENTIALS,METAL-ORGANIC FRAMEWORKS,MOLECULAR-DYNAMICS,COORDINATION POLYMERS,SIMULATIONS,DENSITY,PHOTOCATALYSIS,NANOPARTICLES,PERFORMANCE,DERIVATIVES,Power spectra,Molecular dynamics,UiO frameworks,TD-DFT,Vibrational modes},
  language     = {eng},
  number       = {4},
  title        = {Vibrational fingerprint of the absorption properties of UiO-type MOF materials},
  url          = {http://dx.doi.org/10.1007/s00214-016-1842-8},
  volume       = {135},
  year         = {2016},
}

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