| Layered Transition Metal Electride Hf2Se with Coexisting Two-Dimensional Anionic d-Electrons and Hf–Hf Metallic Bonds |
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| 引用本文： | 王西惠,邱潇乐,孙畅,曹新宇,袁宇杰,刘凯,张晓.Layered Transition Metal Electride Hf2Se with Coexisting Two-Dimensional Anionic d-Electrons and Hf–Hf Metallic Bonds[J].中国物理快报,2021(1):105-109. |
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| 作者姓名： | 王西惠 邱潇乐 孙畅 曹新宇 袁宇杰 刘凯 张晓 |
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| 作者单位： | State Key Laboratory of Information Photonics and Optical Communications&School of Science;Department of Physics and Beijing Key Laboratory of Opto-electronic Functional Materials&Micro-nano Devices |
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| 基金项目： | Supported by the National Natural Science Foundation of China(Grant No.11774424);the Fundamental Research Funds for the Central Universities(Grant No.2017RC20);the Research Funds of Renmin University of China(Grant No.20XNH064);the CAS Interdisciplinary Innovation Team;the Beijing Natural Science Foundation(Grant No.Z200005);the Research Innovation Fund for College Students of Beijing University of Posts and Telecommunications。 |
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| 摘 要： | Electrides are unique materials,whose anionic electrons are confined to interstitial voids,and they have broad potential applications in various areas.In contrast to the majority of inorganic electrides,in which the anionic electrons primarily consist of s-electrons of metals,electrides with anionic d-electrons are very rare.Based on first-principles electronic structure calculations,we predict that the layered transition metal chalcogenide Hf2Se is a novel electride candidate with anionic d-electrons.Our results indicate that the anionic electrons confined in the Hf6 octahedra vacancy between Hf2Se] layers mainly come from the Hf-5 d orbitals.In addition,the anionic electrons coexist with the Hf-Hf multiple-center metallic bonds located in the center of neighboring Hf4 tetrahedra.The calculated work function(3.33 eV) for the(110) surface of Hf2Se is slightly smaller than that of Hf2S,which has recently been reported to exhibit good electrocatalytic performance.Our study of Hf2 Se will enrich the electride family,and promote further research into the physical properties and applications of electrides.
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| 关 键 词： | ANIONIC CONFINED Transition |
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