Deposition of (WO3)(3) nanoclusters on the MgO(001) surface: A possible way to identify the charge states of the defect centers

作者：Zhu, Jia; Lin, Shujuan; Wen, Xingwei; Fang, Zhenxing; Li, Yi; Zhang, Yongfan^*; Huang, Xin; Ning, Lixin; Ding, Kaining; Chen, Wenkai

来源：Journal of Chemical Physics, 2013, 138(3): 034711.

DOI：10.1063/1.4776219

• SCANNING-TUNNELING-MICROSCOPY
• TOTAL-ENERGY CALCULATIONS
• TUNGSTEN-OXIDE CLUSTERS
• F-0 COLOR-CENTERS
• WAVE BASIS-SET
• MOLECULAR-DYNAMICS
• OPTICAL-PROPERTIES
• IONIC OXIDE
• MGO SURFACE
• THIN-FILMS

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.

• 出版日期2013-1-21
• 单位安徽师范大学; 福州大学