High-Pressure Structural Evolution of Disordered Polymeric CS2

doi:10.1021/acs.jpclett.1c01762

	High-Pressure Structural Evolution of Disordered Polymeric CS2
	Yan, Jinwei 6,7,8; Toth, Ondrej 9; Xu, Wan 6,7; Liu, Xiao-Di 6; Gregoryanz, Eugene 1,2,6,8; Dalladay-Simpson, Philip 8; Qi, Zeming 3; Xie, Shiyu 3; Gorelli, Federico 4,5,6,8; Martonak, Roman 9
刊名	JOURNAL OF PHYSICAL CHEMISTRY LETTERS
	2021-08-05
卷号	12
ISSN号	1948-7185
DOI	10.1021/acs.jpclett.1c01762
通讯作者	Santoro, Mario(santoro@lens.unifi.it)
英文摘要	Carbon disulfide is an archetypal double-bonded molecule belonging to the class of group IV-group VI, AB(2) compounds. It is widely believed that, upon compression to several GPa at room temperature and above, a polymeric chain of type (-(C=S)-S-)(n), named Bridgman's black polymer, will form. By combining optical spectroscopy and synchrotron X-ray diffraction data with ab initio simulations, we demonstrate that the structure of this polymer is different. Solid molecular CS2 polymerizes at similar to 10-11 GPa. The polymer is disordered and consists of a mixture of 3-fold (C3) and 4-fold (C4) coordinated carbon atoms with some C=C double bonds. The C4/C3 ratio continuously increases upon further compression to 40 GPa. Upon decompression, structural changes are partially reverted, while the sample also undergoes partial disproportionation. Our work uncovers the nontrivial high-pressure structural evolution in one of the simplest molecular systems exhibiting molecular as well as polymeric phases.
资助项目	VEGA project[1/0640/20] ; Slovak Research and Development Agency[APVV-19-0371] ; Research and Development Operational Programme - ERDF[26230120002] ; Research and Development Operational Programme - ERDF[26210120002] ; Youth Innovation Promotion Association of CAS[2021446] ; National Natural Science Foundation of China[11874361] ; National Natural Science Foundation of China[51672279] ; National Natural Science Foundation of China[51727806] ; National Natural Science Foundation of China[11774354] ; CAS[CXJJ-19-B08] ; Science Challenge Project[TZ2016001] ; CASHIPS Director's Fund[YZJJ201705] ; CAS President's International Fellowship Initiative Fund[2019VMA0027]
WOS关键词	CARBON-DIOXIDE ; CRYSTAL-STRUCTURE ; CRISTOBALITE ; COORDINATION
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000683816500022
资助机构	VEGA project ; Slovak Research and Development Agency ; Research and Development Operational Programme - ERDF ; Youth Innovation Promotion Association of CAS ; National Natural Science Foundation of China ; CAS ; Science Challenge Project ; CASHIPS Director's Fund ; CAS President's International Fellowship Initiative Fund
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/124327]
专题	中国科学院合肥物质科学研究院
通讯作者	Santoro, Mario
作者单位	1.Univ Edinburgh, Sch Phys & Astron, Edinburgh EH9 3JZ, Midlothian, Scotland 2.Univ Edinburgh, Ctr Sci Extreme Condit, Edinburgh EH9 3JZ, Midlothian, Scotland 3.Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Peoples R China 4.European Lab Non Linear Spect LENS, I-50019 Sesto Fiorentino, Italy 5.Ist Nazl Ott CNR INO, I-50019 Sesto Fiorentino, Italy 6.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 7.Univ Sci & Technol China, Hefei 230026, Peoples R China 8.Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China 9.Comenius Univ, Fac Math Phys & Informat, Dept Expt Phys, Bratislava 84248, Slovakia
推荐引用方式 GB/T 7714	Yan, Jinwei,Toth, Ondrej,Xu, Wan,et al. High-Pressure Structural Evolution of Disordered Polymeric CS2[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2021,12.
APA	Yan, Jinwei.,Toth, Ondrej.,Xu, Wan.,Liu, Xiao-Di.,Gregoryanz, Eugene.,...&Santoro, Mario.(2021).High-Pressure Structural Evolution of Disordered Polymeric CS2.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,12.
MLA	Yan, Jinwei,et al."High-Pressure Structural Evolution of Disordered Polymeric CS2".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 12(2021).