Far-IR Spectra and Structures of Small Cationic Ruthenium Clusters: Evidence for Cubic Motifs
Far-IR Spectra and Structures of Small Cationic Ruthenium Clusters: Evidence for Cubic Motifs
复制标题
DOI：
10.1021/jp510471k
复制
发表时间：
2015-01
影响因子：
3.7
通讯作者：
C. Kerpal;D. Harding;D. Rayner;Jonathan T. Lyon;A. Fielicke
中科院分区：
文献类型：
--
作者：
C. Kerpal;D. Harding;D. Rayner;Jonathan T. Lyon;A. Fielicke
小钌簇阳离子（Ru 7+，Ru 8+，和Ru 9+）的远红外振动光谱测量通过红外多光子解离（IR-MPD）光谱使用Ar原子作为信使的吸收。这些光谱进行比较，从密度泛函理论计算的结果，导致结构分配。纯功能PBE导致更好的协议与实验数据相比，混合功能PBE 0。对于所有三种簇大小，分配的结构是基于立方体基序，并且是缺少一个角原子的扭曲立方体（Ru 7+）、略微扭曲的立方体（Ru 8+）和面覆盖的立方体（Ru 9+）。
Far-IR vibrational spectra of small ruthenium cluster cations (Ru7+, Ru8+, and Ru9+) are measured via infrared multiple photon dissociation (IR-MPD) spectroscopy using Ar atoms as messenger for the absorption. These spectra are compared to results from density functional theory calculations, leading to structural assignments. The pure functional PBE leads to better agreement with the experimental data compared to the hybrid functional PBE0. For all three cluster sizes the structures assigned are based on a cubic motif and are a distorted cube missing one corner atom (Ru7+), a slightly distorted cube (Ru8+), and a face-capped cube (Ru9+).