Atomic structure of the continuous random network of amorphous C[(C6H4)2]2 PAF-1 (vol 3, 100899, 2022)

被引：0
|
作者：
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.
机构：
[1] College of Computer Science, Sichuan University, Sichuan, Chengdu
[2] School of Physical and Chemical Sciences, Queen Mary University of London, Mile End Road, London
[3] Shanghai Synchrotron Radiation Facility, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai
[4] Institute of Molecules Plus, Tianjin University, Tianjin
[5] ISIS Neutron and Muon Facility, Rutherford Appleton Laboratory, Harwell Campus, Didcot, OX11 0QX, Oxfordshire
[6] School of Mechanical Engineering Dongguan University of Technology, Guangdong, Dongguan
[7] Spallation Neutron Source Science Center, Guangdong, Dongguan
[8] Institute of High Energy Physics, Chinese Academy of Sciences, Beijing
[9] University of Chinese Academy of Sciences, Beijing
[10] Zhejiang Engineering Laboratory for Green Syntheses and Applications of Fluorine-Containing Specialty Chemicals, Institute of Advanced Fluorine-Containing Materials, Zhejiang Normal University, Zhejiang, Jinhua
[11] Key Laboratory of the Ministry of Education for Advanced Catalysis Materials, Institute of Physical Chemistry, Zhejiang Normal University, Zhejiang, Jinhua
[12] Department of Physics, School of Sciences, Wuhan University of Technology, Hubei, Wuhan
来源：
CELL REPORTS PHYSICAL SCIENCE | 2022年 / 3卷 / 06期
基金：
中国国家自然科学基金; 国家重点研发计划; 英国工程与自然科学研究理事会;
关键词：
amorphous; atomic structure; first sharp diffraction peak; molecular dynamics simulation; negative thermal expansion; neutron total scattering; PAF-1; pair distribution function; porous aromatic framework;
D O I：
10.1016/j.xcrp.2022.100946
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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. © 2022 The Authors
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