Si5-pentagonal Rings and Y-shaped Si4 building blocks in Li32Si18 System: Similarities with the crystalline Zintl phase Li12Si7

Osvaldo Yañez,Diego Inostroza,Luis Leyva-Parra,Julio Cesar Cruz,Jorge Garza,José Solar-Encinas,Alejandro Vasquez,Ricardo Pino,Walter Orellana,William Tiznado

Molecular Systems Design & Engineering（2022）

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摘要

Potential energy surface screening combined with density functional computations reveal that the Li32Si18 lowest energy structure consists of Si4 Y-shaped and Si5-pentagonal moieties, as observed in the crystalline Zintl-phase Li12Si7....

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