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

Journal Article · Mon Jan 21 00:00:00 EST 2013 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4776219· OSTI ID:22105339

Jia, Zhu; Shujuan, Lin; Xingwei, Wen; Zhenxing, Fang; Kaining, Ding; Wenkai, Chen ^[1]; Yi, Li ^[1]; Yongfan, Zhang; Xin, Huang ^[1]; Lixin, Ning ^[2]

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1. Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350108 (China)
2. Department of Physics, Anhui Normal University, Wuhu, Anhui 241000 (China)

Periodic density functional theory calculations have been performed to study the most stable structure of the (WO{sub 3}){sub 3} nanocluster deposited on the MgO(001) surface with three kinds of F{sub S} centers (F{sub S}{sup 0}, F{sub S}{sup +}, and F{sub S}{sup 2+}). Our results indicate that the configuration of (WO{sub 3}){sub 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{sub S} center. It is interesting that the electron-riched F{sub S}{sup 0} vacancy on the MgO(001) surface can act as a promoting site to enhance the W-W interaction and the W{sub 3}O{sub 3} cyclic conformation is maintained, while the skeleton of cluster becomes flexible when (WO{sub 3}){sub 3} is adsorbed on the electron-deficient vacancy (F{sub S}{sup +} and F{sub S}{sup 2+}). Accordingly, three F{sub S}-centers exhibit different arrangements of X-ray photoelectron spectra, the scanning tunneling microscopy images, and the vibrational spectra after depositing (WO{sub 3}){sub 3} cluster. Present results reveal that the (WO{sub 3}){sub 3} cluster may be used as a probe to identify the different F{sub S} centers on the MgO(001) surface.

• OSTI ID: 22105339
• Journal Information: Journal of Chemical Physics, Vol. 138, Issue 3; Other Information: (c) 2013 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
36 MATERIALS SCIENCE
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
77 NANOSCIENCE AND NANOTECHNOLOGY
COLOR CENTERS
CRYSTALS
DENSITY FUNCTIONAL METHOD
DEPOSITION
ELECTRONS
INTERACTIONS
MAGNESIUM OXIDES
NANOSTRUCTURES
SCANNING TUNNELING MICROSCOPY
SURFACES
TUNGSTATES
TUNGSTEN OXIDES
X-RAY PHOTOELECTRON SPECTROSCOPY