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首页> 外文期刊>Chinese physics letters >Multiple-Scattering Approaches to Near-Edge X-Ray Absorption Fine Structure of N_2O/Cu(100)
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Multiple-Scattering Approaches to Near-Edge X-Ray Absorption Fine Structure of N_2O/Cu(100)

机译：N_2O / Cu（100）近缘X射线吸收精细结构的多重散射方法

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摘要

The nitrogen 1s near-edge x-ray absorption fine structure (NEXAFS) spectra of the N2O adsorbed on the Cu(100) surface have been studied by multiple-scattering cluster (MSC) and self-consistent field DV-Xα methods. It is shown that the N_2O molecule is adsorbed on the hollow site with the adsorption height h = 3.0±0.1 A. The MSC calculation confirmed by a DV-Xα analysis has revealed the physical cause of the weak feature in the NEXAFS spectra mentioned above, which originates from the 1s core electrons of the centre and terminal nitrogen atoms transiting into the unoccupied σ~* orbital of the N_2O molecule.
机译：通过多散射簇（MSC）和自洽场DV-Xα方法研究了Cu（100）表面吸附的N2O的氮1s近缘x射线吸收精细结构（NEXAFS）光谱。结果表明，N_2O分子以h = 3.0±0.1 A的高度吸附在中空部位。通过DV-Xα分析证实的MSC计算揭示了上述NEXAFS光谱中弱特征的物理原因，它起源于中心和末端氮原子的1s核心电子过渡到N_2O分子的未占据σ〜*轨道。

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