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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Evaluating the Internal Structure of Core-Shell Nanoparticles Using X-ray Photoelectron Intensities and Simulated Spectra
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Evaluating the Internal Structure of Core-Shell Nanoparticles Using X-ray Photoelectron Intensities and Simulated Spectra

机译：使用X射线光电子强度和模拟光谱评估核壳纳米粒子的内部结构

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The functionality of a new version of the National Institute of Standards and Technology Database for the Simulation of Electron Spectra for Surface Analysis (SESSA) (Werner, W. S. M.; et al. U.S. Department of Commerce/NIST: Gaithersburg, Maryland, 2014) has been extended by implementing a new geometry engine. The engine enables users to simulate Auger-electron spectra and X-ray photoelectron spectra for different predefined morphologies (planar, islands, spheres, multilayer core-shell particles). We compared shell thicknesses of core-shell nanoparticles derived from core-shell XPS peak intensities using Shards method, which allows one to estimate shell thicknesses of core-shell nanoparticles, and a series of SESSA simulations for a wide range of nanoparticle dimensions. We obtained very good agreement of the shell thicknesses for cases where elastic scattering within the shell can be neglected, a result that is in accordance with the underlying assumptions of the Shard model. If elastic-scattering effects are important, there can be thickness uncertainties of up to 25%. Experimental spectra of functionalized gold nanoparticles obtained by Techane et al. were analyzed with SESSA 2.0 both with respect to the relevant peak intensities as well as the spectral shape. Good agreement between experiment and theory was found for both cases. These results show that the single-sphere model for core-shell nanoparticles is valid when just using peak intensities, but more detailed modeling is needed to describe the inelastic background.
机译：美国国家标准技术研究院数据库的新版本的功能，该软件用于模拟用于表面分析的电子光谱（SESSA）（Werner，WSM;等。美国商务部/ NIST：盖瑟斯堡，马里兰，2014年）通过实现新的几何引擎进行了扩展。该引擎使用户能够针对不同的预定义形态（平面，岛，球，多层核-壳粒子）模拟俄歇电子能谱和X射线光电子能谱。我们使用Shards方法比较了从核-壳XPS峰强度得到的核-壳纳米颗粒的壳厚度，该方法可以估算核-壳纳米颗粒的壳厚度，并针对广泛的纳米颗粒尺寸进行了一系列SESSA模拟。对于可以忽略壳内弹性散射的情况，我们获得了壳厚度的很好一致性，这一结果与Shard模型的基本假设一致。如果弹性散射效应很重要，则厚度不确定性可能高达25％。 Techane等人获得的功能化金纳米粒子的实验光谱。使用SESSA 2.0对相关峰强度以及光谱形状进行了分析。在这两种情况下，实验和理论之间都发现了很好的一致性。这些结果表明，仅使用峰强度时，核-壳纳米粒子的单球模型是有效的，但是需要更详细的建模来描述非弹性背景。

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