Probing the Electronic Structures and Relative Stabilities of Monomagnesium Oxide Clusters MgOx鈥?/sup> and MgOx (x = 1鈥?): A Combined Photoelectron Imag

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• 作者：Shibo Cheng ; Cuneyt Berkdemir ; Joshua J. Melko ; A. W. Castleman ; Jr.
• 刊名：Journal of Physical Chemistry A
• 出版年：2013
• 出版时间：November 21, 2013
• 年：2013
• 卷：117
• 期：46
• 页码：11896-11905
• 全文大小：456K
• 年卷期：v.117,no.46(November 21, 2013)
• ISSN：1520-5215

文摘

The electronic and structural properties of small monomagnesium oxide clusters, MgO_x^{鈥?/sup> and MgO_x (x = 1鈥?), have been investigated using a synergistic approach combining photoelectron imaging spectroscopy and first principles electronic structure calculations. The adiabatic detachment energy (ADE) and vertical detachment energy (VDE) of MgO_x鈥?/sup> clusters along with the photoelectron angular distributions (PADs) are determined experimentally. The measured PADs of the clusters are dependent on both the orbital symmetry and electron kinetic energies. Density-functional theory (DFT) calculations were performed to explore the optimized geometries of neutral and anionic MgO_x clusters. The theoretical ADE and VDE values calculated according to the optimized geometries are in good agreement with our experimental measurements. In addition, MgO鈥?/sup> and MgO₄ clusters are found to have enhanced relative stability in the corresponding anionic and neutral series, based on both theoretical parameters and the experimental cluster distribution.}