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Electronic structures of the oxygenated diamond (100) surfaces

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Chinese Science Bulletin

Abstract

By means of first principles method on the basis of density functional theory (DFT), the equilibrium geometries and density of states (DOS) of the two oxygenated diamond (100) surfaces, bridging model and on-top model are calculated. The results indicate that there are no surface states located in the band gap of the bridging model of oxygenated diamond (100) surface, and the occupied surface states in the valence band are attributed to the non-bonded O 2p orbital, O 2p and C 2p bonding orbitals, and C 2p and H 1s bonding orbitals. By contrast, for the on-top model of oxygenated diamond (100) surface, the unoccupied surface states exist in the band gap, which originate from non-bonded C 2p and O 2p orbitals. In addition, the occupied surface states in the valence band are induced by non-bonded O 2p orbital and the C=O π bond.

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Authors and Affiliations

  1. State Key Laboratory of Tribology, Tsinghua University, Beijing, 100084, China

    Liu Fengbin, Wang Jiadao, Li Xuemin & Chen Darong

  2. Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing, 100084, China

    Liu Bing

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  1. Liu Fengbin
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  2. Wang Jiadao
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  3. Liu Bing
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  4. Li Xuemin
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  5. Chen Darong
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Correspondence to Chen Darong.

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Liu, F., Wang, J., Liu, B. et al. Electronic structures of the oxygenated diamond (100) surfaces. CHINESE SCI BULL 51, 2437–2443 (2006). https://doi.org/10.1007/s11434-006-2139-4

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  • DOI: https://doi.org/10.1007/s11434-006-2139-4

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