Offset-corrected Δ -Kohn-Sham scheme for semiempirical prediction of absolute x-ray photoelectron energies in molecules and solids
Offset-corrected Δ -Kohn-Sham scheme for semiempirical prediction of absolute x-ray photoelectron energies in molecules and solids
复制标题
用于分子和固体中绝对 X 射线光电子能量半经验预测的偏移校正 δ -Kohn-Sham 方案
DOI：
10.1103/physrevb.94.041112
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发表时间：
2016
影响因子：
3.7
通讯作者：
L. Pastewka
中科院分区：
文献类型：
--
作者：
M. Walter;M. Moseler;L. Pastewka
利用自旋配对密度函数理论，采用具有高度可转移性的a-Kohn-Sham修正方案，可以有效地计算分子和体材料中核心电子的绝对结合能。这些偏移取决于核心水平和原子种类，可以通过比较能量实验分子x射线光电子能谱。我们证明了正确的预测的绝对和相对结合能在广泛的分子，金属和绝缘体。
Absolute binding energies of core electrons in molecules and bulk materials can be efficiently calculated by spin paired density-function theory employing a-Kohn-Shamscheme corrected by offsets that are highly transferable. These offsets depend on core level and atomic species and can be determined by comparingenergies to experimental molecular x-ray photoelectron spectra. We demonstrate the correct prediction of absolute and relative binding energies on a wide range of molecules, metals, and insulators.