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Reassessment of the Shirley and model functions within X-ray photoelectron spectroscopy analysis utilizing comprehensive search methodologies of Bayesian inference 利用贝叶斯推理的综合搜索方法重新评估 X 射线光电子能谱分析中的雪莉和模型功能
IF 1.9 4区 物理与天体物理 Q2 SPECTROSCOPY Pub Date : 2024-06-08 DOI: 10.1016/j.elspec.2024.147450
Genki Suzuki , Eiji Ikenaga , Satoshi Ogawa , Yuichi Yokoyama , Masaichiro Mizumaki

The analysis of X-ray photoelectron spectra often faces challenges due to the lack of standardization in modeling approaches, background subtraction methods, and computational algorithms within the field of computer science. The interpretation of XPS data significantly relies on the unique expertise and judgment of individual researchers. Therefore, the objective of this study is to highlight the difficulties associated with analytical methods that depend heavily on the discretion of individual scientists, to elucidate the prevailing models and background subtraction techniques, and to suggest improvements to these methodologies. This endeavor aims to enhance the reliability and reproducibility of XPS analysis, thereby contributing to the advancement of research in this area. By utilizing the information criterion as part of a thorough search methodology in Bayesian inference, we show that our sophisticated analytical techniques significantly outperform others in the analysis of actual X-ray photoelectron spectroscopy (XPS) spectra. This improvement is evidenced through enhanced accuracy and reliability in spectral interpretation, underscoring the efficacy of our methods in practical applications of XPS.

由于计算机科学领域的建模方法、背景减除方法和计算算法缺乏标准化,X 射线光电子能谱分析经常面临挑战。XPS 数据的解读在很大程度上依赖于研究人员个人独特的专业知识和判断。因此,本研究的目的是强调与严重依赖科学家个人判断的分析方法相关的困难,阐明流行的模型和背景减除技术,并对这些方法提出改进建议。这项工作旨在提高 XPS 分析的可靠性和可重复性,从而推动该领域研究的发展。通过利用信息标准作为贝叶斯推理中彻底搜索方法的一部分,我们表明,在实际 X 射线光电子能谱(XPS)光谱分析中,我们的复杂分析技术明显优于其他技术。这种改进体现在提高了光谱解释的准确性和可靠性,凸显了我们的方法在 XPS 实际应用中的功效。
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引用次数: 0
Mn 2p and O 1s X-ray absorption spectroscopy of manganese oxides 锰氧化物的 Mn 2p 和 O 1s X 射线吸收光谱学
IF 1.9 4区 物理与天体物理 Q2 SPECTROSCOPY Pub Date : 2024-06-08 DOI: 10.1016/j.elspec.2024.147452
Haytham Eraky , James J. Dynes , Adam P. Hitchcock

Manganese oxides (MnOx) are used as electrode materials in many different energy storage applications such as batteries and supercapacitors. X-ray spectromicroscopy, using near edge X-ray absorption spectra (NEXAFS) for chemical speciation, is a powerful tool to study reduction and oxidation processes in such systems. High quality reference spectra are required for both qualitative identification and quantitative mapping of MnOx species. Here we present accurate, quantitative Mn 2p and O 1s NEXAFS spectra of MnO, MnSO4, Mn3O4, Mn2O3, α-MnO2, β-MnO2, and KMnO4, measured using both transmission and total electron yield X-ray absorption techniques. An example of the use of these reference spectra in a study of Zn/MnO2 batteries is given.

锰氧化物(MnOx)在电池和超级电容器等许多不同的储能应用中被用作电极材料。利用近边缘 X 射线吸收光谱 (NEXAFS) 进行化学标示的 X 射线光谱学是研究此类系统中还原和氧化过程的有力工具。定性鉴定和定量绘制氧化锰物种图谱都需要高质量的参考光谱。在此,我们利用透射和全电子产率 X 射线吸收技术测量了 MnO、MnSO4、Mn3O4、Mn2O3、α-MnO2、β-MnO2 和 KMnO4 准确、定量的 Mn 2p 和 O 1s NEXAFS 光谱。举例说明了在研究锌/二氧化锰电池时如何使用这些参考光谱。
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引用次数: 0
Corrigendum to “Dissociative electron attachment to 1- and 9-chloroanthracene in the gas phase” [J. Electron Spectrosc. Relat. Phenom. 267 (2023) 147383] 气相中1-氯蒽和9-氯蒽的解离电子附著更正[J]。电子Spectrosc。遗传代数。飞鸿。267 (2023)147383]
IF 1.9 4区 物理与天体物理 Q2 SPECTROSCOPY Pub Date : 2024-06-01 DOI: 10.1016/j.elspec.2023.147415
N.L. Asfandiarov , M.V. Muftakhov, S.A. Pshenichnyuk
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引用次数: 0
Introduction to special issue on X-ray spectromicroscopy X 射线光谱学特刊简介
IF 1.9 4区 物理与天体物理 Q2 SPECTROSCOPY Pub Date : 2024-06-01 DOI: 10.1016/j.elspec.2024.147438
Adam P. Hitchcock , Nobuhiro Kosugi
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引用次数: 0
Bayesian inference method utilizing SESSA in quantitative layer structure estimation from XPS data 利用 SESSA 的贝叶斯推理方法从 XPS 数据中估算定量层结构
IF 1.9 4区 物理与天体物理 Q2 SPECTROSCOPY Pub Date : 2024-06-01 DOI: 10.1016/j.elspec.2024.147449
Atsushi Machida , Kenji Nagata , Ryo Murakami , Hiroshi Shinotsuka , Hayaru Shouno , Hideki Yoshikawa , Masato Okada

X-ray photoelectron spectroscopy (XPS) is a surface analysis technique for the nondestructive identification of elemental species and chemical states of solid samples, and the measured spectra are affected by not only sample-specific information but also factors dependent on the measurement environment. This feature makes it difficult to analyze the data for the chemical state identification of mixed samples when referring to the data measured with different models or in different environments. In a previous study, Bayesian inference was successfully applied to the analysis of XPS narrow-scan spectra, but the challenge was to apply Bayesian inference to XPS spectra of samples that are nonuniform in the depth direction. We propose a method to infer the layer structure of a sample from XPS spectra by incorporating Bayesian inference into the simulation of electron spectra for surface analysis (SESSA). SESSA can simulate XPS spectra of samples with specified composition and microstructure, and is already in use as a simulator with highly reproducible results. By utilizing the proposed method, one can estimate the layer structure of a sample from XPS data on the basis of the posterior probability distribution. In a typical XPS measurement, wide-scan data are acquired to qualitatively identify elemental species, and narrow-scan data are acquired to the estimate detailed composition and chemical state information of a sample. In this study, we have shown that given wide-scan or narrow-scan data without angle resolution, Bayesian inference can be applied to quantitatively analyze the layer structure information.

X 射线光电子能谱(XPS)是一种表面分析技术,用于无损识别固体样品中的元素种类和化学状态。这一特点使得在参考不同模型或不同环境下测量的数据时,很难对混合样品的化学态鉴定数据进行分析。在之前的研究中,贝叶斯推断法已成功应用于 XPS 窄扫描光谱分析,但如何将贝叶斯推断法应用于深度方向不均匀的样品 XPS 光谱则是一个挑战。我们提出了一种通过 XPS 光谱推断样品层结构的方法,将贝叶斯推断方法融入模拟电子能谱表面分析(SESSA)中。SESSA 可以模拟具有特定成分和微观结构的样品的 XPS 光谱,目前已作为模拟器投入使用,其结果具有很高的可重复性。利用所提出的方法,可以根据后验概率分布从 XPS 数据中估算出样品的层结构。在典型的 XPS 测量中,宽扫描数据用于定性识别元素种类,窄扫描数据用于估算样品的详细成分和化学状态信息。在本研究中,我们已经证明,给定无角度分辨率的宽扫描或窄扫描数据,贝叶斯推理可用于定量分析层结构信息。
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引用次数: 0
Corrigendum to “An extreme ultraviolet 2e-ARPES setup based on dual time-of-flight analyzers”[J. Electron Spectrosc. Relat. Phenom. 270 (2024) 147417] 对 "基于双飞行时间分析仪的极紫外 2e-ARPES 装置 "的更正[《电子能谱学报-相关现象》270 (2024) 147417]
IF 1.9 4区 物理与天体物理 Q2 SPECTROSCOPY Pub Date : 2024-06-01 DOI: 10.1016/j.elspec.2024.147440
Jack Zwettler , Henry Amir , Faren H. Marashi , Nina Bielinski , Sahaj Patel , Pranav Mahaadev , Yijing Huang , Dipanjan Chaudhuri , Xuefei Guo , Tai Chang Chiang , Dirk K. Morr , Peter Abbamonte , Fahad Mahmood
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引用次数: 0
L-series X-ray fluorescence cross section measurements for 72Hf employing synchrotron radiation 利用同步辐射测量 72Hf 的 L 系列 X 射线荧光截面
IF 1.9 4区 物理与天体物理 Q2 SPECTROSCOPY Pub Date : 2024-06-01 DOI: 10.1016/j.elspec.2024.147451
Harpreet Singh , Sandeep Kaur , Anil Kumar , A.G. Karydas , Sanjiv Puri

In the present work, the Hf target was irradiated by tuning the energy (Ep) of synchrotron radiation across the Li (i = 1–3) edge-energies ranging from 9.6 keV to 14.0 keV in order to measure the cross sections for production of the fluorescent Lk X-rays (k = l, α, η, β1,6, β3, β4, β2,15, β5,7, β9,10, γ1,5, γ2,3,6,8, γ4). These measurements were performed with the aim to check the validity of independent particle approximation (IPA) models at incident photon energies in proximity to the Li absorption edges of a heavy transition element. The measured cross sections were compared with three sets of values calculated using the X-ray emission rates based on the Dirac-Fock model, the Li (i = 1–3) sub-shell photoionization cross-sections based on the non-relativistic Hartree-Fock-Slater model and three sets of the fluorescence (ωi) and Coster-Kronig (fji) yields.

在本研究中,通过调整同步辐射的能量(Ep)来辐照 Hf 靶件,辐照范围从 9.6 keV 到 14.0 keV 的 Li(i = 1-3)边沿能量。0 keV,以测量产生荧光 Lk X 射线(k = l、α、η、β1,6、β3、β4、β2,15、β5,7、β9,10、γ1,5、γ2,3,6,8、γ4)的截面。进行这些测量的目的是检验独立粒子近似(IPA)模型在入射光子能量接近重过渡元素锂吸收边缘时的有效性。测量得到的截面与基于狄拉克-福克模型的 X 射线发射率、基于非相对论哈特里-福克-斯莱特模型的 Li(i = 1-3)子壳光离子化截面以及三组荧光(ωi)和科斯特-克罗尼格(fji)产率计算得出的三组数值进行了比较。
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引用次数: 0
Photoelectron angular distribution of benzene: Can the asymmetry parameter be considered a benchmark? 苯的光电子角分布:不对称参数是否可以作为基准?
IF 1.9 4区 物理与天体物理 Q2 SPECTROSCOPY Pub Date : 2024-04-29 DOI: 10.1016/j.elspec.2024.147441
M.H. Ribas , J.M.H. Fófano , M.G.P. Homem , M.M. Fujimoto

The calculated asymmetry parameter (β) and photoionisation cross sections for eight outermost orbitals (1e1g, 3e2g, 1a2u, 3e1u, 1b2u, 2b1u, 3a1g, and 2e2g) of benzene, in the gas phase, are presented in the range from threshold to 35 eV. The Schwinger Variational Method with Padé approximants was employed to generate the continuum wavefunction of photoelectrons and the dipole matrix transition was computed in the velocity (V) and length (L) approach of the dipole operator. This operator in V or L form does not affect significantly β values in the energy range studied. The cross sections in V form produce lower magnitudes than L and are closer to the measurements. The resonance peaks were observed in the cross sections for some orbitals and their positions were not affected by the dipole approach. Finally, symmetry analysis is done on the partial cross sections to assign the main contributing final state to the resonance feature and also link this to the minimum in the asymmetry parameter. The comparison of our results with other theories has, in general, good qualitative and some quantitative agreement. For some orbitals (1a2u, 2b1u), severe disagreements between theory and experiment are highlighted. Some possible causes for these differences are pointed out. Because of this, we conclude that some asymmetry parameters and PICS for benzene, in ionisation studies, cannot yet be considered as a benchmark and will be necessary further investigation to clarify such discrepancies.

文中给出了气相中苯的八个最外层轨道(1e1g、3e2g、1a2u、3e1u、1b2u、2b1u、3a1g 和 2e2g)在阈值至 35 eV 范围内的不对称参数 (β)和光电离截面的计算结果。采用帕代近似的施温格变分法生成光电子的连续波函数,并以偶极子算子的速度(V)和长度(L)方法计算偶极子矩阵转换。在所研究的能量范围内,V 或 L 形式的算子不会对 β 值产生显著影响。V 形式的横截面比 L 形式的横截面产生的数值更低,也更接近测量结果。在某些轨道的横截面上可以观察到共振峰,它们的位置不受偶极子方法的影响。最后,我们对部分截面进行了对称分析,以确定共振特征的主要最终状态,并将其与不对称参数的最小值联系起来。总的来说,我们的结果与其他理论的比较具有良好的定性和定量一致性。对于某些轨道(1a2u、2b1u),理论与实验之间存在严重分歧。我们指出了造成这些差异的一些可能原因。因此,我们得出结论,在电离研究中,苯的某些不对称参数和 PICS 尚不能被视为基准,有必要进一步研究以澄清这些差异。
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引用次数: 0
Electron screening length identifying circular dichroism of photoemission 识别光辐射圆二色性的电子筛选长度
IF 1.9 4区 物理与天体物理 Q2 SPECTROSCOPY Pub Date : 2024-04-23 DOI: 10.1016/j.elspec.2024.147439
Jiwon Jeon, J.D. Lee

Circular dichroism angle-resolved photoemission spectroscopy (CD-ARPES) receives much attention due to a resolving power of topological and quantum geometrical nature of two-dimensional systems. We propose the Lippmann-Schwinger photoelectron final state, a scattering solution of the lattice model comprising screened short-range potentials at periodically arranged atomic sites, which characterizes the time-reversed low energy electron diffraction (LEED) state well enough to describe the final state effect entailed in CD-ARPES. We find that, through the final state effect, the electron screening length identifies CD-ARPES not only in the qualitative dichroic polarity but also in the quantitative dichroic strength in various graphene systems like the monolayer graphene, the AA-stacking bilayer graphene, and the twisted bilayer graphene especially in a unified fashion. This finding reveals an interplay between electron screening and circular dichroism and enables to extend the spectroscopic expertise of CD-ARPES to a direct probe of the electron screening.

圆二色性角度分辨光发射光谱(CD-ARPES)因其对二维系统拓扑和量子几何性质的分辨能力而备受关注。我们提出了李普曼-施温格光电子终态,这是一种晶格模型的散射解,由周期性排列的原子位点上的屏蔽短程电势组成,它描述了时间反转的低能电子衍射(LEED)态,足以描述 CD-ARPES 中的终态效应。我们发现,通过终态效应,电子屏蔽长度不仅能确定 CD-ARPES 的定性分色极性,还能确定各种石墨烯体系(如单层石墨烯、AA 叠双层石墨烯和扭曲双层石墨烯)的定量分色强度,尤其是统一的分色强度。这一发现揭示了电子屏蔽和圆二色性之间的相互作用,并使 CD-ARPES 的光谱专业知识扩展到对电子屏蔽的直接探测。
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引用次数: 0
Photoelectron spectra of infinitenes and topoisomers 无穷乙烯和拓扑异构体的光电子能谱
IF 1.9 4区 物理与天体物理 Q2 SPECTROSCOPY Pub Date : 2024-03-13 DOI: 10.1016/j.elspec.2024.147431
Igor Novak

The vertical, valence ionization energies of some [12]circulenes (C48H24) topoisomers have been calculated as free molecules in the gas phase using high-level ab initio coupled-cluster method: EOM-DLPNO-CCSD. Their valence electronic structures depend on molecular topology. We have used calculated vertical, valence ionization energies to simulate their UV photoelectron spectra (UPS). HOMO-LUMO bandgaps and the influence of molecular topology on the spectra were also studied. Our results indicate the presence and importance of stabilizing intramolecular π-π stacking interactions and molecular distortion (via strain energy) on electronic structures and UPS spectra. For example, the HOMO ionization energy increases along the sequence: infinitene<Möbius<Kekulene. The results presented may help in identification and analysis of photoelectron spectra of circulenes which can not be obtained in the gas phase, but rather as adsorbed molecules on metal surface.

采用高水平 ab initio 耦合簇方法计算了一些 [12] 环烯(C48H24)拓扑异构体在气相中作为自由分子的垂直价电离能:EOM-DLPNO-CCSD。它们的价电子结构取决于分子拓扑结构。我们利用计算出的垂直价电离能模拟了它们的紫外光电子能谱(UPS)。我们还研究了 HOMO-LUMO 带隙以及分子拓扑结构对光谱的影响。我们的研究结果表明,稳定分子内 π-π 堆叠相互作用和分子变形(通过应变能)对电子结构和 UPS 光谱有重要影响。例如,HOMO 电离能沿着以下序列增加:无限烯<莫比乌斯<凯库烯。这些结果有助于识别和分析环烯的光电子能谱,因为环烯不能在气相中获得,而是作为吸附分子吸附在金属表面上。
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引用次数: 0
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Journal of Electron Spectroscopy and Related Phenomena
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