Atomic structure of the continuous random network of amorphous C[(C6H4)2]2 PAF-1

In the search for stable materials with high porosity, attention has moved toward atomic networks that utilize molecular linkages. PAF-1, with linkages of biphenyl moieties, forms an amorphous network with phenomenal porosity and stability. Until now there still has been no clear picture of its atom...

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Published in:	Cell reports physical science 2022-06, Vol.3 (6), p.100899, Article 100899
Main Authors:	Cai, Guanqun, Lin, He, Zhao, Ziqiang, Liu, Jiaxun, Phillips, Anthony E., Headen, Thomas F., Youngs, Tristan G.A., Hai, Yang, Tian, Haolai, He, Chunyong, Ke, Yubin, Tao, Juzhou, Ben, Teng, Dove, Martin T.
Format:	Article
Language:	eng
Subjects:	amorphous atomic structure first sharp diffraction peak molecular dynamics simulation negative thermal expansion neutron total scattering PAF-1 pair distribution function porous aromatic framework
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Summary:	In the search for stable materials with high porosity, attention has moved toward atomic networks that utilize molecular linkages. PAF-1, with linkages of biphenyl moieties, forms an amorphous network with phenomenal porosity and stability. Until now there still has been no clear picture of its atomic structure. We report here on a study using both neutron scattering and molecular dynamics simulation methods. We demonstrate that PAF-1 forms a continuous random network, in which tetrahedral carbon sites are connected by the biphenyl linkers. The molecular dynamics simulations show local structure with avoidance of close contacts between hydrogen atoms. We observe a distinct peak in the scattering at Q = 0.45 Å−1, corresponding to the first sharp diffraction peak in amorphous silica. This suggests there is structural analogy between the amorphous tetrahedral networks of PAF-1 and silica. [Display omitted] •Atomic structure PAF-1 is a continuous random network of tetrahedral sites like silica•Confirmed by comparing neutron total scattering measurements with simulations•Flexibility of the structure helps avoid close contacts between hydrogen atoms•PAF-1 shows a first sharp diffraction peak analogous to that seen in amorphous silica Cai et al. report the atomic structure of an organic glass that is deduced by neutron scattering and computer simulation. The molecular structure has carbon atoms linked by biphenyl molecules, and the overall arrangement is very similar to the arrangement of atoms in the common glass silica.
ISSN:	2666-3864 2666-3864