期刊
JOURNAL OF CHEMICAL PHYSICS
卷 154, 期 13, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/5.0045606
关键词
-
资金
- Education Department of Hebei Province [ZD2020103]
- High Performance Computing Center of Yanshan University
- Natural Sciences and Engineering Research Council of Canada (NSERC)
Under moderate pressure, four K-Cu compounds have been predicted to form, with one compound showing a simulated X-ray diffraction pattern matching a compound synthesized in 2004. These compounds exhibit diverse structural features, including Cu dimers, linear and zigzag Cu chains, and Cu-centered polyhedrons. Analysis of the electronic structure reveals Cu atoms behaving as anions accepting electrons from K atoms, with covalent Cu-Cu interaction associated with sp hybridizations.
Elemental copper and potassium are immiscible under ambient conditions. It is known that pressure is a useful tool to promote the reaction between two different elements by modifying their electronic structure significantly. Here, we predict the formation of four K-Cu compounds (K3Cu2, K2Cu, K5Cu2, and K3Cu) under moderate pressure through unbiased structure search and first-principles calculations. Among all predicted structures, the simulated x-ray diffraction pattern of K3Cu2 perfectly matches a K-Cu compound synthesized in 2004. Further simulations indicate that the K-Cu compounds exhibit diverse structural features with novel forms of Cu aggregations, including Cu dimers, linear and zigzag Cu chains, and Cu-centered polyhedrons. Analysis of the electronic structure reveals that Cu atoms behave as anions to accept electrons from K atoms through fully filling 4s orbitals and partially extending 4p orbitals. Covalent Cu-Cu interaction is found in these compounds, which is associated with the sp hybridizations. These results provide insights into the understanding of the phase diversity of alkali/alkaline earth and metal systems.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据