Crystal structures and superconductivity of lithium and fluorine implanted gold hydrides under high pressures

Zhang, Shoutao; Yang, Qiuping; Zhang, Xiaohua; Zhao, Kaixuan; Yu, Hong; Zhu, Li; Liu, Hanyu

doi:10.1039/d1cp02781f

Cited by 4 publications

(2 citation statements)

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“…Breaking such charge balance via introduction of an electron or hole has been demonstrated to be an effective route to stabilize new ternary Au−H compounds. 48,50 In the exploration of ternary Li−Au−P, we focus our structural search on the stoichiometries of Li x Au y P z (x = 1−6, y = 1−2, z = 1−3) at 25 and 50 GPa. The predicted structure with the lowest enthalpy in each chemical composition is used to evaluate its thermodynamic stability, based on whether it can be decomposed into corresponding elemental solids, binary compounds, and identified ternary compounds.…”

Section: T H Imentioning

confidence: 99%

“…A similar structural instability induced by pressure has been reported in binary Au–H and Au–S systems, originating from the similar electronegativity between Au and H/S atoms, which is unfavorable for charge transfer and impedes the stabilization of high-pressure compounds. Breaking such charge balance via introduction of an electron or hole has been demonstrated to be an effective route to stabilize new ternary Au–H compounds. , …”

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Au with sp³ Hybridization in Li₅AuP₂

Zhang

Wei

et al. 2021

J. Phys. Chem. Lett.

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The achievement of new bonding patterns of atoms in compounds is of great importance, which usually induces interesting physical and chemical properties. Rich oxidation states, diverse bonding types, and unique aurophilic attraction endow gold (Au) as a distinctive element. Here we report that a pressure-induced Li5AuP2, identified by a swarm intelligence-based structural prediction, becomes the first example of Au with sp3 hybridization. The most remarkable feature of Li5AuP2 is that it contains various frameworks made by AuP4, AuLi4, LiP4, and blende-like Li–P units, exhibiting noncentrosymmetry. The charge transfer from Li to Au makes Au 6p orbitals activate and hybridize with the 6s one. On the other hand, Li donating electrons to P and polar Au–P covalence make the constituent atoms satisfy the octet rule, rendering Li5AuP2 with a semiconducting character and a large second-order nonlinear optical response in the near-infrared region. Our work represents a significant step toward extending the understanding of gold chemistry.

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Section: T H Imentioning

confidence: 99%

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confidence: 99%