Formation, Fragmentation, and Structures of YxOy+ (x=1, 2, y=1-13) Clusters: Collision-Induced Dissociation Experiments and Density Functional Theory Calculations

Glodic Pavle; Mihesan Claudia; Klontzas Emmanouel; Velegrakis Michalis

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Formation, Fragmentation, and Structures of YxOy+ (x=1, 2, y=1-13) Clusters: Collision-Induced Dissociation Experiments and Density Functional Theory Calculations

机译：YxOy +（x = 1，2，y = 1-13）团簇的形成，断裂和结构：碰撞诱导的离解实验和密度泛函理论计算

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Yttrium oxide cluster cations have been experimentally and theoretically studied. We produced small, oxygen-rich yttrium oxide clusters, YxOy+; (x = 1, 2, y = 1-13), by mixing the laser-produced yttrium plasma with a molecular oxygen jet. Mass spectrometry measurements showed that the most stable clusters are those consisting of one yttrium and an odd number of oxygen atoms of the form YO2k+1+ (k = 0-6). Additionally, we performed collision induced dissociation experiments, which indicated that the loss of pairs of oxygen atoms down to a YO+ core is the preferred fragmentation channel for all clusters investigated. Furthermore, we conduct DFT calculations and we obtained two types of low-energy structures: one containing an yttrium cation core and the other composed of YO+ core and O-2 ligands, being in agreement with the observed fragmentation pattern. Finally, from the fragmentation studies, total collision cross sections are obtained and these are compared with geometrical cross sections of the calculated structures.

机译：对氧化钇簇阳离子进行了实验和理论研究。我们生产了小的，富氧的氧化钇团簇YxOy +; （x = 1，2，y = 1-13），将激光产生的钇等离子体与分子氧射流混合。质谱测量表明，最稳定的簇是由一个钇和奇数个YO2k + 1 +（k = 0-6）形式的氧原子组成的簇。此外，我们进行了碰撞诱导的离解实验，结果表明，降低到YO +核的氧原子对的丢失是研究的所有簇的优选碎裂通道。此外，我们进行了DFT计算，获得了两种类型的低能结构：一种包含钇阳离子核心，另一种由YO +核心和O-2配体组成，与观察到的碎片模式一致。最后，通过碎片研究，获得了总碰撞横截面，并将其与计算结构的几何横截面进行比较。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2016年第7期|共9页
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Glodic Pavle; Mihesan Claudia; Klontzas Emmanouel; Velegrakis Michalis;
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Formation, Fragmentation, and Structures of YxOy+ (x=1, 2, y=1-13) Clusters: Collision-Induced Dissociation Experiments and Density Functional Theory Calculations

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