钌
堆积
星团(航天器)
结晶学
衍射
电子衍射
八面体
六方晶系
密度泛函理论
材料科学
等球密排
离子
化学物理
电子计数
晶体结构
电子
化学
计算化学
物理
催化作用
光学
有机化学
量子力学
程序设计语言
生物化学
计算机科学
作者
Eugen Waldt,Anna-Sophia Hehn,Reinhart Ahlrichs,Manfred M. Kappes,Detlef Schooss
摘要
The structures of ruthenium cluster anions have been investigated using a combination of trapped ion electron diffraction and density functional theory computations in the size range from eight to twenty atoms. In this size range, three different structural motifs are found: Ru8(-)-Ru12(-) have simple cubic structures, Ru13(-)-Ru16(-) form double layered hexagonal structures, and larger clusters form close packed motifs. For Ru17(-), we find hexagonal close packed stacking, whereas octahedral structures occur for Ru18(-)-Ru20(-). Our calculations also predict simple cubic structures for the smaller clusters Ru4(-)-Ru7(-), which were not accessible to electron diffraction measurements.
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