Pressure-induced formation of KrO2 from first-principles study

被引：0
|
作者：
Wu, R. Q. [1 ]
机构：
[1] Huaqiao Univ, Coll Informat Sci & Engn, Xiamen 361021, Fujian, Peoples R China
来源：
INTERNATIONAL JOURNAL OF COMPUTATIONAL MATERIALS SCIENCE AND ENGINEERING | 2024年
关键词：
KrO2; noble gases compounds; first-principles; high pressure;
D O I：
10.1142/S2047684124500155
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
By first-principles study, we propose a hypothetical crystal (with space group P42/MNM) Krypton dioxide (KrO2) which might be synthesized at a pressure over 95GPa. At a pressure around 95GPa noticeable charge transfer from Kr atom to O atom occurs and chemical bonds are formed. Mechanism of this phenomena is analyzed using the electron-hopping mechanism. The formed Kr-O bond at high pressure can exist with retreated pressure down to 5GPa. The electron hopping mechanism might be applicable to the fabrication of other noble gas compounds.
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页数：6
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