The optical cross sections of plasmonic nanoparticles are intricately linked to their morphologies. Accurately capturing this link could allow determination of particles’ shapes from their optical cross sections alone. Electromagnetic simulations bridge morphology and optical properties, provided they are sufficiently accurate. This study examines key factors affecting simulation precision, comparing common methods and detailing the impacts of meshing accuracy, dielectric function selection, and substrate inclusion within the boundary element method. To support the method’s complex parameterization, we develop a workflow incorporating reconstruction, meshing, and mesh simplification, to enable the use of electron tomography data. We analyze how choices of reconstruction algorithm and image segmentation affect simulated optical cross sections, relating these to shape errors minimized during data processing. Optimal results are obtained using the total variation minimization (TVM) reconstruction method with Otsu thresholding and light smoothing, ensuring reliable, watertight surface meshes through the marching cubes algorithm, even for complex shapes.

中文翻译：

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等离子体纳米粒子的光谱学和电子断层扫描定量相关性的电磁模拟注意事项


等离子体纳米颗粒的光学横截面与其形态错综复杂地联系在一起。准确捕获这种联系可以仅从粒子的光学横截面确定粒子的形状。电磁仿真可以桥接形态和光学特性，前提是它们足够准确。本研究研究了影响仿真精度的关键因素，比较了常用方法，并详细介绍了边界元方法中网格划分精度、介电函数选择和衬底包含的影响。为了支持该方法的复杂参数化，我们开发了一个包含重建、网格划分和网格简化的工作流程，以支持电子断层扫描数据的使用。我们分析了重建算法和图像分割的选择如何影响模拟的光学横截面，并将这些与数据处理过程中最小化的形状误差联系起来。使用具有 Otsu 阈值和光平滑的总变分最小化 （TVM） 重建方法获得最佳结果，通过行进立方体算法确保可靠、水密的表面网格，即使对于复杂的形状也是如此。