Pressure-induced amorphization and existence of molecular and polymeric amorphous forms in dense SO2

doi:10.1073/pnas.1917749117

	Pressure-induced amorphization and existence of molecular and polymeric amorphous forms in dense SO2
	Zhang, Huichao 2,3; Toth, Ondrej 1; Liu, Xiao-Di 3; Bini, Roberto 4,5; Gregoryanz, Eugene 3,6,7,8; Dalladay-Simpson, Philip 8; De Panfilis, Simone 9; Santoro, Mario 3,5,10; Gorelli, Federico Aiace 3,5,10; Martonak, Roman 1
刊名	PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
	2020-04-21
卷号	117
关键词	polyamorphism sulfur dioxide high pressure polymeric form
ISSN号	0027-8424
DOI	10.1073/pnas.1917749117
通讯作者	Liu, Xiao-Di(xiaodi@issp.ac.cn) ; Santoro, Mario(santoro@lens.unifi.it) ; Gorelli, Federico Aiace(gorelli@lens.unifi.it) ; Martonak, Roman(martonak@fmph.uniba.sk)
英文摘要	We report here the pressure-induced amorphization and reversible structural transformation between two amorphous forms of SO2: 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.
资助项目	Chinese Academy of Sciences President's International Fellowship Initiative Fund[2018VMA0053] ; Chinese Academy of Sciences President's International Fellowship Initiative Fund[2019VMA0027] ; National Natural Science Foundation of China[11874361] ; National Natural Science Foundation of China[51672279] ; National Natural Science Foundation of China[11774354] ; National Natural Science Foundation of China[51727806] ; Chinese Academy of Sciences Innovation[CXJJ-19-B08] ; Science Challenge Project[TZ2016001] ; Hefei Institutes of Physical Science Chinese Academy of Sciences Director's Fund Grant[YZJJ2017705] ; Slovak Research and Development Agency[APVV-15-0496] ; Research and Development Operational Program - European Regional Development Fund[26230120002] ; Research and Development Operational Program - European Regional Development Fund[26210120002]
WOS关键词	TOTAL-ENERGY CALCULATIONS ; AB-INITIO ; SULFUR-DIOXIDE ; PHASE ; TRANSITION ; REACTIVITY ; DYNAMICS ; NITROGEN ; LIQUIDS
WOS研究方向	Science & Technology - Other Topics
语种	英语
出版者	NATL ACAD SCIENCES
WOS记录号	WOS:000528260600016
资助机构	Chinese Academy of Sciences President's International Fellowship Initiative Fund ; National Natural Science Foundation of China ; Chinese Academy of Sciences Innovation ; Science Challenge Project ; Hefei Institutes of Physical Science Chinese Academy of Sciences Director's Fund Grant ; Slovak Research and Development Agency ; Research and Development Operational Program - European Regional Development Fund
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/103393]
专题	中国科学院合肥物质科学研究院
通讯作者	Liu, Xiao-Di; Santoro, Mario; Gorelli, Federico Aiace; Martonak, Roman
作者单位	1.Comenius Univ, Fac Math Phys & Informat, Dept Expt Phys, Bratislava 84248, Slovakia 2.Univ Sci & Technol China, Hefei 230026, Peoples R China 3.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 4.Univ Florence, Dept Chem, I-50121 Florence, Italy 5.European Lab Nonlinear Spect, I-50019 Sesto Fiorentino, Italy 6.Univ Edinburgh, Sch Phys & Astron, Edinburgh EH9 3JZ, Midlothian, Scotland 7.Univ Edinburgh, Ctr Sci Extreme Condit, Edinburgh EH9 3JZ, Midlothian, Scotland 8.Ctr High Pressure Sci Technol Adv Res, Shanghai 201203, Peoples R China 9.Ist Italiano Tecnol, Ctr Life Nano Sci, I-00161 Rome, Italy 10.CNR, INO, I-50125 Florence, Italy
推荐引用方式 GB/T 7714	Zhang, Huichao,Toth, Ondrej,Liu, Xiao-Di,et al. Pressure-induced amorphization and existence of molecular and polymeric amorphous forms in dense SO2[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA,2020,117.
APA	Zhang, Huichao.,Toth, Ondrej.,Liu, Xiao-Di.,Bini, Roberto.,Gregoryanz, Eugene.,...&Martonak, Roman.(2020).Pressure-induced amorphization and existence of molecular and polymeric amorphous forms in dense SO2.PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA,117.
MLA	Zhang, Huichao,et al."Pressure-induced amorphization and existence of molecular and polymeric amorphous forms in dense SO2".PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 117(2020).