(SO+2O)/Cu(100)NEXAFS谱反常共振峰结构的研究

Investigation of the Unusual Resonance Structure in NEXAFS of the (SO+2O)/Cu(100)

利用多重散射团簇 (MSC)方法对 (SO + 2O) /Cu( 1 0 0 )的硫 1s和氧 1s近边X射线吸收精细结构 (NEXAFS)谱的理论分析和利用DV Xα 方法对该系统的团簇电子结构研究 ,揭示了该系统NEXAFS谱反常共振结构的物理起源 .SO和衬底的相互作用使π 分裂为二个轨道方向相互垂直的π 与衬底的耦合态 .NEXAFS谱的反常共振结构对应于 1s电子跃迁到这二个π

The sulphur 1s and oxygen 1s near edge X ray absorption fine structure (NEXAFS) spectra of (SO+2O)/Cu(100) are analyzed by using the multiple scattering cluster (MSC) method and the cluster electronic structures of (SO+2O)/Cu(100) are examined by a discrete variational (DV) X α study. The physics cause of the unusual resonance structure in the NEXAFS spectra of the system is revealed. Due to the interaction between SO and the substrate, the π * orbital breaks into two coupling orbitals between π * and substrate whose symmetries are perpendicular to each other. The unusual resonances in the NEXAFS spectra correspond to 1s electron dipole transitions to the coupling orbitals.