Structural Evolution and Electronic Properties of VnC20/‿/sup> and VnC40/‿/sup> (n = 1‿) Clusters: Insights from Photoelectron Spectroscopy and Theoretical Calculations

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• 作者：Jinyun Yuan ; Peng Wang ; Gao-Lei Hou ; Gang Feng ; Wen-Jing Zhang ; Xi-Ling Xu ; Hong-Guang Xu ; Jinlong Yang ; Wei-Jun Zheng
• 刊名：Journal of Physical Chemistry A
• 出版年：2016
• 出版时间：March 10, 2016
• 年：2016
• 卷：120
• 期：9
• 页码：1520-1528
• 全文大小：475K
• ISSN：1520-5215

文摘

The structural evolution and electronic properties of V_nC₂^–/0 and V_nC₄^–/0 (n = 1–6) clusters were investigated using photoelectron spectroscopy and density functional theory calculations. The adiabatic and vertical detachment energies of V_nC₂^– and V_nC₄^– (n = 1–6) clusters were obtained from their photoelectron spectra. The most stable structures were identified by comparing the results of our calculations with the experimental data. We found that the carbon atoms of V_nC₂^–/0 and V_nC₄^–/0 (n = 1–6) clusters were separated gradually with increasing number of vanadium atoms. For V_nC₂^–/0 (n = 3–6) and V_nC₄^–/0 (n = 4–6) clusters, the carbon atoms are separated by the vanadium atoms. The geometry of V₄C₄ is a cubic structure and the geometries of V₅C₄ and V₆C₄ are formed by one and two vanadium atoms capping the cubic V₄C₄ structure, respectively.