Deposition of (WO3)3 nanoclusters on the MgO(001) surface: a possible way to identify the charge states of the defect centers.
Deposition of (WO3)3 nanoclusters on the MgO(001) surface: a possible way to identify the charge states of the defect centers.
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DOI：
10.1063/1.4776219
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发表时间：
2013-01
期刊：
影响因子：
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通讯作者：
Jia Zhu;Shu-Juan Lin;X. Wen;Zhenxing Fang;Yi Li;Yongfan Zhang;Xin Huang;Lixin Ning;K. Ding;Wenkai Chen
中科院分区：
文献类型：
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作者：
Jia Zhu;Shu-Juan Lin;X. Wen;Zhenxing Fang;Yi Li;Yongfan Zhang;Xin Huang;Lixin Ning;K. Ding;Wenkai Chen
通过周期密度泛函理论计算，研究了沉积在MgO（001）表面上具有三种F（S）中心（F（S）（0）、F（S）（+）和F（S）（2+））的（WO（3））（3）纳米团簇的最稳定结构。我们的结果表明，(WO(3))(3)簇的构型，包括环状构象和三个W原子的高度，以及氧化态对F(S)中心的电荷态敏感。有趣的是，MgO(001)表面富电子的F(S)(0)空位可以作为增强W-W相互作用的促进位点，并保持W(3)O(3)环状构象，而当(WO(3))(3)吸附在缺电子空位(F(S)(+)和 F(S)(2+))。因此，三个F(S)中心在沉积(WO(3))(3)簇后表现出不同的X射线光电子能谱、扫描隧道显微镜图像和振动光谱排列。目前的结果表明，(WO(3))(3)簇可以用作探针来识别MgO(001)表面上不同的F(S)中心。
Periodic density functional theory calculations have been performed to study the most stable structure of the (WO(3))(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 (WO(3))(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 F(S) 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 W(3)O(3) cyclic conformation is maintained, while the skeleton of cluster becomes flexible when (WO(3))(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 (WO(3))(3) cluster. Present results reveal that the (WO(3))(3) cluster may be used as a probe to identify the different F(S) centers on the MgO(001) surface.