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- W2023802758 abstract "The lattice relaxation of a ZnO single crystal with the (0 0 0 1) polar surface terminated by Zn ions was investigated on the basis of DV-Xα calculations. The chemical bonding states of ZnO were evaluated using cluster models of [Zn13O13] for the (0 0 0 1) surface and [Zn19O20]2− for the bulk. From bond overlap populations, it was shown that the covalent bond strength of the surface took a maximal value for the lattice elongation of 0.04 nm, being ascribed to the decrease in the antibonding feature between Zn-3d and O-2p orbitals. The covalent bonding plays an important role in the lattice relaxation of the (0 0 0 1) ZnO surface." @default.
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- W2023802758 date "2001-07-01" @default.
- W2023802758 modified "2023-09-26" @default.
- W2023802758 title "Lattice relaxation of a ZnO(0001) surface accompanied by a decrease in antibonding feature" @default.
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- W2023802758 doi "https://doi.org/10.1016/s0022-0248(01)01104-6" @default.
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