Electronic structures of the oxygenated diamond (100) surfaces  

作　　者：LIU Fengbin WANG Jiadao LIU Bing LI Xuemin CHEN Darong 

机构地区：[1]State Key Laboratory of Tribology, Tsinghua University, Beijing 100084, China [2]Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, China

出　　处：《Chinese Science Bulletin》2006年第20期2437-2443,共7页

基　　金：the National Natural Science Foundation of China （Grant Nos. 50475018 , 50505020）;the Science and Technology Planning Project of Beijing.

摘　　要：By means of first principles method on the basis of density functional theory (DFT), the equi- librium 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 dia- mond (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 or- bitals. In addition, the occupied surface states in the valence band are induced by non-bonded O 2p or- bital and the C==O π bond.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 Hls 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=Oπ bond.

关 键 词：钻石 电子结构 氧化 摩擦 密度功能理论 剪切模型 

分 类 号：TH117[机械工程—机械设计及理论]