Photoelectron Velocity-Map Imaging and Theoretical Studies of Heterotrinuclear Metal Carbonyls V2Ni(CO)n– (n = 6–10),The Journal of Physical Chemistry A

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Photoelectron Velocity-Map Imaging and Theoretical Studies of Heterotrinuclear Metal Carbonyls V2Ni(CO)n– (n = 6–10)
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2017-12-27 00:00:00 , DOI: 10.1021/acs.jpca.7b09230
Jumei Zhang _{1,

2} , Hua Xie ₁ , Gang Li ₁ , Xiangtao Kong ₁ , Hongjun Fan ₁ , Ling Jiang ₁

Affiliation

Photoelectron velocity-map imaging spectroscopy was conducted for the heterotrinuclear metal carbonyls V₂Ni(CO)_n^– (n = 6–10). Electronic structure calculations were performed to understand the experimental spectral features. The binding motif of a V–V–Ni chain with two side-on-bonded carbonyls and two bridging carbonyls is favored in the n = 6–9 clusters. A V₂Ni triangle core structure is formed at n = 10 with the involvement of two carbonyls with the carbon atom triply coordinated to metal atoms, three bridging carbonyls, and five terminal carbonyls, in which CO bonding configurations mirror the adsorption features in the three-fold hollow, bridging, and atop sites on the closely packed surface, respectively. The present study provides a stepwise picture for molecular level understanding of CO bonding on heteronuclear metal clusters, which is directly relevant to the elementary processes of CO on the alloy surfaces/interfaces.

中文翻译：

三核金属羰基V ₂ Ni（CO）_n^–（n = 6-10）的光电子速度图成像和理论研究

对杂三核羰基金属V ₂ Ni（CO）_n^–（n = 6-10）进行了光电子速度图成像光谱。进行电子结构计算以了解实验光谱特征。在n = 6–9团簇中，带有两个侧键合的羰基和两个桥连的羰基的V–V–Ni链的结合基序是有利的。在n处形成AV ₂ Ni三角形芯结构= 10，其中两个碳原子与金属原子三配位，三个桥接羰基和五个末端羰基参与其中的CO结合构型反映了三重中空，桥接和顶部的吸附特征。紧密堆积的表面。本研究为逐步了解异核金属簇上的CO键的分子水平提供了一个图片，这与合金表面/界面上CO的基本过程直接相关。

更新日期：2017-12-27

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