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| Autores principales: | , , , , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| Materias: | |
| Acceso en línea: | https://arxiv.org/abs/2505.06095 |
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| _version_ | 1866918015144034304 |
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| author | Dunning, Samuel G. Raeliarijaona, Aldo Guńka, Piotr A. Hari, Anirudh Zhang, Dongzhou Cohen, Ronald E. Strobel, Timothy A. |
| author_facet | Dunning, Samuel G. Raeliarijaona, Aldo Guńka, Piotr A. Hari, Anirudh Zhang, Dongzhou Cohen, Ronald E. Strobel, Timothy A. |
| contents | We demonstrate the crystallization of a polar octafluoronaphthalene (OFN, \OFN)--phthalazine (Phth, \Phth) cocrystal, formed in a 1:2 ratio by slow evaporation. The crystal structure and vibrational properties of the cocrystal were determined using powder/single-crystal X-ray diffraction (XRD) and Fourier-Transform Infrared (FTIR) spectroscopy, and confirmed with density functional theory (DFT) and density functional perturbation theory (DFPT) calculations. The molecular $π$-stacking of aromatic rings is unconventional compared with other arene--perfluoroarene cocrystals. Phth molecules are offset and misaligned with respect to the major axis of OFN due to electrostatic repulsion between N and F atoms, enabling overall electric polarization attributed to the dipole moment of Phth. Our calculations show that OFN:2Phth is an insulator with a band gap of $\sim$2.4 eV. The electric polarization was calculated to be 7.1 \muC, while the shear piezoelectric coefficient ($d_{34}$) may be as large as 11.4 pC N$^{-1}$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_06095 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | A Piezoelectric Molecular Cocrystal with Unconventional $π$-Stacking Dunning, Samuel G. Raeliarijaona, Aldo Guńka, Piotr A. Hari, Anirudh Zhang, Dongzhou Cohen, Ronald E. Strobel, Timothy A. Materials Science Soft Condensed Matter We demonstrate the crystallization of a polar octafluoronaphthalene (OFN, \OFN)--phthalazine (Phth, \Phth) cocrystal, formed in a 1:2 ratio by slow evaporation. The crystal structure and vibrational properties of the cocrystal were determined using powder/single-crystal X-ray diffraction (XRD) and Fourier-Transform Infrared (FTIR) spectroscopy, and confirmed with density functional theory (DFT) and density functional perturbation theory (DFPT) calculations. The molecular $π$-stacking of aromatic rings is unconventional compared with other arene--perfluoroarene cocrystals. Phth molecules are offset and misaligned with respect to the major axis of OFN due to electrostatic repulsion between N and F atoms, enabling overall electric polarization attributed to the dipole moment of Phth. Our calculations show that OFN:2Phth is an insulator with a band gap of $\sim$2.4 eV. The electric polarization was calculated to be 7.1 \muC, while the shear piezoelectric coefficient ($d_{34}$) may be as large as 11.4 pC N$^{-1}$. |
| title | A Piezoelectric Molecular Cocrystal with Unconventional $π$-Stacking |
| topic | Materials Science Soft Condensed Matter |
| url | https://arxiv.org/abs/2505.06095 |