纳米团簇
材料科学
氧化物
星团(航天器)
量子隧道
电子
共价键
相(物质)
放松(心理学)
电介质
薄膜
化学键
化学物理
纳米技术
化学
光电子学
心理学
有机化学
冶金
物理
程序设计语言
社会心理学
计算机科学
量子力学
作者
Jia Zhu,Livia Giordano,Shengnan Lin,Zhenxing Fang,Yi Li,Xin Huang,Yongfan Zhang,Gianfranco Pacchioni
摘要
The electronic properties of tungsten oxide (WO3)3 nanoclusters deposited on epitaxial MgO films grown on Ag(001) can be tuned and modified simply by changing the thickness of the oxide film. In particular, we show, on the basis of first principle molecular dynamics calculations, that (WO3)3 clusters on ultrathin (<1 nm) or thick MgO films have different structure, charge state, and bonding mode. On the ultrathin film a net transfer of two electrons occurs from the MgO/Ag(001) film to the oxide cluster via electron tunneling through the thin MgO dielectric barrier. The resulting [(WO3)3]2– cluster stays intact and assumes a geometry similar to that of gas-phase (WO3)3. On bulk MgO or on thick films, on the contrary, electron tunneling is not possible and (WO3)3 is bound via formation of covalent bonds that lead to a strong distortion of the cluster structure. As a consequence, completely different properties and chemical reactivity are expected for (WO3)3 nanoclusters on MgO/Ag(001) as a function of the thickness of the supporting oxide film.
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