Multistep Dissociation of Fluorine Molecules under Extreme Compression
Multistep Dissociation of Fluorine Molecules under Extreme Compression
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极端压缩下氟分子的多步解离
DOI：
10.1103/physrevlett.126.225704
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发表时间：
2021
影响因子：
8.6
通讯作者：
Miao, Maosheng
中科院分区：
文献类型：
--
作者：
Duan, Defang;Liu, Zhengtao;Lin, Ziyue;Song, Hao;Xie, Hui;Cui, Tian;Pickard, Chris J.;Miao, Maosheng
所有形成双原子分子的元素，如，，，，，和，都注定要在足够高的压力下变成原子固体。然而，许多实验和理论研究表明，由于体积缩小、孤对电子和原子间键的平衡，这些元素表现出非常不同的倾向和跃迁路径。压力下对F的研究可以阐明这种复杂的行为，因为F在元素周期表上的独特位置，可以与H、N和O以及其他卤素进行比较。然而，F仍然是唯一一种在压力作用下固体结构演化尚未得到深入研究的元素。使用基于第一性原理计算的大规模晶体结构搜索方法，我们发现，在达到原子相之前，F固体首先转变为由分子和F聚合物链组成的结构，然后转变为由F聚合物链和F原子组成的结构，这种独特的随压力演化在任何其他元素中都没有见过。这两种中间结构都被发现是金属的，并且变成了超导，这一结果为元素超导体增加了F。
All elements that form diatomic molecules, such as,,,,, and, are destined to become atomic solids under sufficiently high pressure. However, as revealed by many experimental and theoretical studies, these elements show very different propensity and transition paths due to the balance of reduced volume, lone pair electrons, and interatomic bonds. The study of F under pressure can illuminate this intricate behavior since F, owing to its unique position on the periodic table, can be compared with H, with N and O, and also with other halogens. Nevertheless, F remains the only element whose solid structure evolution under pressure has not been thoroughly studied. Using a large-scale crystal structure search method based on first principles calculations, we find that, before reaching an atomic phase, F solid transforms first into a structure consisting ofmolecules and F polymer chains and then into a structure consisting of F polymer chains and F atoms, a distinctive evolution with pressure that has not been seen in any other elements. Both intermediate structures are found to be metallic and become superconducting, a result that adds F to the elemental superconductors.