Misao Yotaro, Nagata Toshiaki, Nakano Motoyoshi, Ohshimo Keijiro, Misaizu Fuminori
Department of Chemistry, Graduate School of Science, Tohoku University, 6-3 Aoba, Aramaki, Aoba-ku, Sendai 980-8578, Japan.
Phys Chem Chem Phys. 2022 May 11;24(18):11096-11103. doi: 10.1039/d1cp05929g.
The geometric structures of yttrium oxide cluster ions, YO ( = 3-11), were experimentally assigned for stable compositions by ion mobility mass spectrometry combined with theoretical calculations. The stable compositions were firstly determined by collision induced dissociation experiments in mass spectrometry as YO(YO) and YO(YO) for odd numbers of Y atoms ( = 2 + 1) and (YO) and O(YO) for even numbers of Y atoms ( = 2). The structures of the ions with the above compositions were assigned by comparing the collision cross sections obtained in the ion mobility measurement with those obtained by theoretical calculations. The assigned structures have the following two characteristic features. Firstly, metal-metal or oxygen-oxygen bonds were rarely observed, and most of the oxygen atoms bridge two Y atoms, which is due to the ionic bonding nature between Y and O ions. Secondly, common Y-atom frameworks were obtained for the ions with the same number of Y atoms . For example, for the clusters with even numbers of Y atoms, one atomic oxygen radical anion (O) in the most stable structures of (YO) was replaced with a superoxide ion (O) to form the most stable structures of O(YO) ions, keeping the Y-atom framework geometries.
通过离子迁移质谱结合理论计算，对氧化钇簇离子YO（= 3 - 11）的几何结构进行了实验测定，以确定其稳定组成。稳定组成首先通过质谱中的碰撞诱导解离实验确定，对于奇数个Y原子（= 2 + 1）为YO(YO)和YO(YO)，对于偶数个Y原子（= 2）为(YO)和O(YO)。通过将离子迁移测量中获得的碰撞截面与理论计算得到的碰撞截面进行比较，确定了具有上述组成的离子的结构。所确定的结构具有以下两个特征。首先，很少观察到金属 - 金属键或氧 - 氧键，大多数氧原子桥连两个Y原子，这是由于Y和O离子之间的离子键性质。其次，对于具有相同数量Y原子的离子，获得了常见的Y原子框架。例如，对于偶数个Y原子的簇，(YO)最稳定结构中的一个原子氧自由基阴离子（O）被超氧离子（O）取代，形成O(YO)离子的最稳定结构，同时保持Y原子框架几何形状。
