文章基本信息

标题：Pressure-induced amorphization and existence of molecular and polymeric amorphous forms in dense SO2
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作者：Huichao Zhang ; Ondrej Tóth ; Xiao-Di Liu 等
期刊名称：Proceedings of the National Academy of Sciences
印刷版ISSN：0027-8424
电子版ISSN：1091-6490
出版年度：2020
卷号：117
期号：16
页码：8736-8742
DOI：10.1073/pnas.1917749117
出版社：The National Academy of Sciences of the United States of America
摘要：We report here the pressure-induced amorphization and reversible structural transformation between two amorphous forms of SO 2 : molecular amorphous and polymeric amorphous, with the transition found at 26 GPa over a broad temperature regime, 77 K to 300 K. The transformation was observed by both Raman spectroscopy and X-ray diffraction in a diamond anvil cell. The results were corroborated by ab initio molecular dynamics simulations, where both forward and reverse transitions were detected, opening a window to detailed analysis of the respective local structures. The high-pressure polymeric amorphous form was found to consist mainly of disordered polymeric chains made of three-coordinated sulfur atoms connected via oxygen atoms, with few residual intact molecules. This study provides an example of polyamorphism in a system consisting of simple molecules with multiple bonds.
关键词：polyamorphism ; sulfur dioxide ; high pressure ; polymeric form