期刊
JOURNAL OF CHEMICAL PHYSICS
卷 138, 期 3, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4776219
关键词
-
资金
- National Natural Science Foundation of China [21073035, 21071031, 90922022, 11174005, 21171039, 21203027]
Periodic density functional theory calculations have been performed to study the most stable structure of the (WO3)(3) nanocluster deposited on the MgO(001) surface with three kinds of F-S centers (F-S(0), F-S(+), and F-S(2+)). Our results indicate that the configuration of (WO3)(3) cluster, including the cyclic conformation and the heights of three W atoms, and the oxidation states are sensitive to the charge state of the FS center. It is interesting that the electron-riched F-S(0) vacancy on the MgO(001) surface can act as a promoting site to enhance the W-W interaction and the W3O3 cyclic conformation is maintained, while the skeleton of cluster becomes flexible when (WO3)(3) is adsorbed on the electron-deficient vacancy (F-S(+) and F-S(2+)). Accordingly, three F-S-centers exhibit different arrangements of X-ray photoelectron spectra, the scanning tunneling microscopy images, and the vibrational spectra after depositing (WO3)(3) cluster. Present results reveal that the (WO3)(3) cluster may be used as a probe to identify the different FS centers on the MgO(001) surface. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4776219]
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