利用基于密度泛函理论的第一原理方法,计算了桥接型和顶接型氧吸附金刚石(100)表面的平衡态几何结构和电子结构．结果表明,桥接型氧吸附金刚石(100)表面带隙中不存在表面态,价带中的占据态主要由O 2p未成键轨道和C-O轨道、C-H轨道作用诱发,而顶接型氧吸附金刚石(100)表面带隙中存在未占据态,来源于C 2p和O 2p的未成键轨道,价带中占据态则由O 2p未成键轨道和C=Oπ键诱发． Using the first principle method based on density functional theory, the equilibrium geometry and electronic structure of the bridged and top-bonded oxygen-adsorbed diamond (100) surfaces were calculated. The results show that there is no surface state in the surface band gap of the bridged oxygen-adsorbing diamond (100), and the occupancy in the valence band is mainly induced by O 2p unbonded orbitals and CO orbitals, while the orbital oxygen-adsorbed diamonds 100) exists in the unadulterated band gap, derived from the unbonded C 2p and O 2p orbitals. The occupied valence band is induced by O 2p unbonded orbitals and C = Oπ bonds.