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

We demonstrate that the amorphous material PAF-1, C[(C6H4)2]2, forms a continuous random network in which tetrahedral carbon sites are connected by 4,4'-biphenyl linkers. Experimental neutron total scattering measurements on deuterated, hydrogenous, and null-scattering samples agree with molecu...

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Bibliographic Details
Published in:arXiv.org 2021-08
Main Authors: Cai, Guanqun, He, Lin, Zhao, Ziqiang, Liu, Jiaxun, Phillips, Anthony E, Headen, Thomas F, Youngs, Tristan G A, Yang, Hai, Tian, Haolai, He, Chunyong, Ke, Yubin, Juzhou Tao, Teng, Ben, Dove, Martin T
Format: Article
Language:English
Subjects:
Amorphous materials
Amorphous structure
Atomic structure
Deuteration
Molecular dynamics
Scattering
Silicon dioxide
Online Access:Get full text
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Summary:We demonstrate that the amorphous material PAF-1, C[(C6H4)2]2, forms a continuous random network in which tetrahedral carbon sites are connected by 4,4'-biphenyl linkers. Experimental neutron total scattering measurements on deuterated, hydrogenous, and null-scattering samples agree with molecular dynamics simulations based on this model. From the MD model, we are able for the first time to interrogate the atomistic structure. The small-angle scattering is consistent with Porod scattering from particle surfaces, of the form Q^{-4}, where Q is the scattering vector. We measure a distinct peak in the scattering at Q = 0.45 Å^{-1}, corresponding to the first sharp diffraction peak in amorphous silica, which indicates the structural analogy between these two amorphous tetrahedral networks.
ISSN:2331-8422