Density-functional Study of the Adsorption of ZnO on α-Al2O3(0001) Surface

Abstract

Abstract: ZnO adsorption on the α-Al₂O₃(0001)2×1 surface was studied by using dynamics calculations based on density-functional theory and pseudopotential method. The process of the ZnO adsorption, the bonding orientation and bonding characteristics were studied in details. The bond length(0.185±0.01) nm of Zn_O at the stable adsorbed sites has just 30° rotation away from the O hexagonal symmetry of the α-Al₂O₃(0001) surface, which are in agreement with recent experimental results. The atomic population and PDOS reveal that the bonding between the O^2- of ZnO and the Al³⁺ of the α-Al₂O₃(0001) surface shows a strong ionic characteristic, and the Zn²⁺ chemisorbed with the surface O shows covalent bonding properties.

Key words: α-Al₂O₃(0001), ZnO, DFT, Chemical adsorption, Density of states

CLC Number:

O485
O647.3

TrendMD:

YANG Chun, LI Jin-Shan, LI Yan-Rong . Density-functional Study of the Adsorption of ZnO on α-Al₂O₃(0001) Surface[J]. Chem. J. Chinese Universities, 2004, 25(10): 1897.

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Density-functional Study of the Adsorption of ZnO on α-Al₂O₃(0001) Surface

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