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- W2783298765 abstract "In this work, mid-infrared (mid-IR), far-IR, and Raman spectra are presented for the distinct (meta)stable phases of the flexible metal–organic framework MIL-53(Al). Static density functional theory (DFT) simulations are performed, allowing for the identification of all IR-active modes, which is unprecedented in the low-frequency region. A unique vibrational fingerprint is revealed, resulting from aluminum-oxide backbone stretching modes, which can be used to clearly distinguish the IR spectra of the closed- and large-pore phases. Furthermore, molecular dynamics simulations based on a DFT description of the potential energy surface enable determination of the theoretical Raman spectrum of the closed- and large-pore phases for the first time. An excellent correspondence between theory and experiment is observed. Both the low-frequency IR and Raman spectra show major differences in vibrational modes between the closed- and large-pore phases, indicating changes in lattice dynamics between the two structures. In addition, several collective modes related to the breathing mechanism in MIL-53(Al) are identified. In particular, we rationalize the importance of the trampoline-like motion of the linker for the phase transition." @default.
- W2783298765 created "2018-01-26" @default.
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- W2783298765 date "2018-01-24" @default.
- W2783298765 modified "2023-10-15" @default.
- W2783298765 title "Elucidating the Vibrational Fingerprint of the Flexible Metal–Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach" @default.
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- W2783298765 doi "https://doi.org/10.1021/acs.jpcc.7b11031" @default.
- W2783298765 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5808359" @default.
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- W2783298765 hasPublicationYear "2018" @default.
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