Lennard-Jones Centre for Computational Materials Science

Van der Waals forces in the perfluorinated metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate.

Chang, BK and Bristowe, NC and Bristowe, PD and Cheetham, AK (2012) Van der Waals forces in the perfluorinated metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate. Phys Chem Chem Phys, 14. pp. 7059-7064.

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Abstract

Traditional density functional theory (DFT) and dispersion-corrected DFT calculations are performed to investigate the metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate (Znbpetpa). Without dispersion correction, straightening of the zigzag C-O-Zn chain connecting the secondary building units across the diagonal of the unit cell is observed, accompanied by a large anisotropic expansion of the structure along one cell parameter. The results show that van der Waals dispersion forces and specifically Zn-C equatorial interactions and the resulting effects on the zigzag chain play an important role in maintaining key structural features which match with experimental observations. It is suggested that the pore volume of the framework could be controlled by substituting the Zn metal centre with another transition element of different polarizability, while maintaining functional linkers.

Item Type: Article
Subjects: UNSPECIFIED
Divisions: UNSPECIFIED
Depositing User: Unnamed user with email sms67@eng.cam.ac.uk
Date Deposited: 05 Mar 2014 14:37
Last Modified: 19 Jan 2021 10:41
DOI: 10.1039/c2cp23530g

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