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Atomic and Molecular Chemisorption of Oxygen in WO4- Clusters
Zhao-ying Chen ,Jin-long Yang*
Author NameAffiliation
Zhao-ying Chen Hefei National Laboratory for Physical Sciences at Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China 
Jin-long Yang* Hefei National Laboratory for Physical Sciences at Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China 
Abstract:
Density functional theory (DFT) calculations were performed to study the monotungsten-oxide WO4 cluster in the anionic and neutral charge states. The results show the two most stable WO4- isomers have C2v and D2d symmetries and both have the four oxygen atoms attached to the tungsten W monomer atomically. The WO4- species previously suggested with a molecular adsorption of di-oxygen is found to be a metastable isomer of WO4-, whose geometric, vibrational properties and electron affinities are in good agreement with the ultraviolet photoelectron spectroscopy (UPS) experimental results. The reason why this metastable isomer could be observed in the experiment is given by a molecule formation mechanism. The UPS spectrums compare well with the excitation spectrum computed by time-dependent DFT method.
Key words:  WO4?, Photoelectron spectroscopy, B3LYP
FundProject:
WO4- 团簇的氧原子和分子吸附
陈招英,杨金龙*
摘要:
采用密度泛函方法研究了WO4团簇阴离子和中性分子的性质.WO4-的最稳定的两个构型对称性为C2v和D2h,两者的四个氧原子都是以原子吸附的形式直接接在钨上的.还发现以前实验上预言的WO4 团簇的双氧分子吸附构型其实是WO4-团簇的一个亚稳态同分异构体.这个同分异构体的几何、振动和电子结构性质与实验结果符合的很好.同时还利用含时密度泛函来计算WO4中性分子的低能激发态,并对光电子能谱做了指认.为了解释实验上为什么可以观测到这个亚稳态,提出了合成WO4时的两种可能的反应机制.
关键词:  WO4,光电子能谱,B3LYP
DOI:10.1360/cjcp2007.20(1).78.5
分类号: