X射线光电子能谱
谱线
单层
结合能
密度泛函理论
蒂奥-
化学位移
化学
物理化学
碳纤维
计算化学
分析化学(期刊)
材料科学
有机化学
核磁共振
原子物理学
物理
复合数
生物化学
复合材料
天文
作者
Marcel Giesbers,Antonius T. M. Marcelis,Han Zuilhof
出处
期刊:Langmuir
[American Chemical Society]
日期:2013-04-02
卷期号:29 (15): 4782-4788
被引量:131
摘要
Several simple methods are presented and evaluated to simulate the X-ray photoelectron spectra (XPS) of organic monolayers and polymeric layers by density functional theory (DFT) and second-order Møller-Plesset theory (MP2) in combination with a series of basis sets. The simulated carbon (C1s) XPS spectra as obtained via B3LYP/6-311G(d,p) or M11/6-311G(d,p) calculations are in good agreement (average mean error <0.3 eV) with the experimental spectra, and good estimates of C1s spectra can be obtained via E(C1s)(exp) = 0.9698EC1s(theory) + 20.34 (in eV) (B3LYP/6-311G(d,p)). As a result, the simulated C1s XPS spectra can elucidate the binding energies of the different carbon species within an organic layer and, in this way, greatly aid the assignment of complicated C1s XPS spectra. The paper gives a wide range of examples, including haloalkanes, esters, (thio-)ethers, leaving groups, clickable functionalities, and bioactive moieties.
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