Noble gas bond and the behaviour of XeO3 under pressure | |
Hou, Chunju1,2; Wang, Xianlong3; Botana, Jorge2,4; Miao, Maosheng2,4 | |
刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
2017-10-28 | |
卷号 | 19期号:40页码:27463-27467 |
ISSN号 | 1463-9076 |
DOI | 10.1039/c7cp05385a |
英文摘要 | Over the past few decades, the concept of hydrogen bonds, in which hydrogen is electrophilic, has been extended to halogen bonds, chalcogen bonds and pnicogen bonds. Herein, we show that such a non-covalent bonding also exists in noble gas compounds. Using first principles calculations, we illustrate the O center dot center dot center dot Xe-O bond in molecular crystal XeO3 and its effect on the behavior of this compound under pressure. Our calculations show that the covalent Xe-O bond lengths were elongated with increasing pressure and correspondingly the Xe-O stretching vibration frequencies were red shifted, which is similar to the change of H-bonds under pressure. The O center dot center dot center dot Xe-O bond and related hopping of O between neighboring Xe sites also correspond to the structural changes in the XeO3 compounds at about 2 GPa. Our study extends the concept of hydrogen bonding to include all p-block elements and show a new bonding type for Noble gas elements in which it acts as an electrophilic species. |
资助项目 | Special Fund for Theoretical Physics of the National Natural Science Foundation of China[11547026] ; National Science Foundation of China[11674329] ; Science Challenge Project[TZ2016001] |
WOS关键词 | DENSITY-FUNCTIONAL CALCULATIONS ; AUGMENTED-WAVE METHOD ; XENON TRIOXIDE ; INFRARED-ABSORPTION ; HALOGEN BOND ; HYDROGEN ; SYMMETRIZATION ; CHEMISTRY ; CRYSTAL ; ICE |
WOS研究方向 | Chemistry ; Physics |
语种 | 英语 |
出版者 | ROYAL SOC CHEMISTRY |
WOS记录号 | WOS:000413290500034 |
内容类型 | 期刊论文 |
源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/35753] |
专题 | 合肥物质科学研究院_中科院固体物理研究所 |
通讯作者 | Miao, Maosheng |
作者单位 | 1.JiangXi Univ Sci & Technol, Sch Sci, Ganzhou 341000, Peoples R China 2.Beijing Computat Sci Res Ctr, Beijing 100094, Peoples R China 3.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Anhui, Peoples R China 4.Calif State Univ Northridge, Dept Chem & Biochem, Northridge, CA 91330 USA |
推荐引用方式 GB/T 7714 | Hou, Chunju,Wang, Xianlong,Botana, Jorge,et al. Noble gas bond and the behaviour of XeO3 under pressure[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2017,19(40):27463-27467. |
APA | Hou, Chunju,Wang, Xianlong,Botana, Jorge,&Miao, Maosheng.(2017).Noble gas bond and the behaviour of XeO3 under pressure.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,19(40),27463-27467. |
MLA | Hou, Chunju,et al."Noble gas bond and the behaviour of XeO3 under pressure".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19.40(2017):27463-27467. |
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