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Citation: LIN Wei, ZHANG Yong-fan, LI Yi, CHEN Yong, LI Jun-qian. First Principle Studies on the Geometry and Electronic Structures of the SnO₂(110) Surface[J]. Acta Physico-Chimica Sinica, ;2006, 22(01): 76-81. doi: 10.3866/PKU.WHXB20060115 shu

First Principle Studies on the Geometry and Electronic Structures of the SnO₂(110) Surface

1.
Department of Chemistry, Fuzhou University, Fuzhou 350002, P. R. China; State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, P. R. China

Received Date: 21 June 2005
Available Online: 15 January 2006

The geometry and electronic structures of the SnO₂(110) surface have been investigated by using the first-principle method. Compared to an ideal surface, the five-fold and six-fold Sn atoms at the top layer shift inwards and outwards, respectively. For the surface oxygen atoms, the in-plane oxygen atoms move outwards, while the displacement of bridged oxygen can be neglectable. When the thickness of slab is smaller than 3 nm, the oscillations of surface energy and the displacements of surface atoms as a function of the number of layers are observed. The results of band structure calculations show that the energy bands mainly originated from the 2i>p_y/2i>p_z orbitals of the bridged oxygen appear in the bottom of the band gap of bulk. Furthermore, the influences of the surface relaxation on the electronic properties of SnO₂(110) surface are also discussed.
- Tin dioxide;Surface relaxation;Band structures;Density functional theory;Surface state
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沈阳化工大学材料科学与工程学院沈阳 110142

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First Principle Studies on the Geometry and Electronic Structures of the SnO₂(110) Surface