SiO2纳米团簇二次发射的量子力学和Monte Carlo混合从头计算
Mixed ab initio quantum mechanical and Monte Carlo calculations of secondary emission from SiO2 nanoclusters
摘要：
提出了一种计算纳米团簇俄歇谱的量子力学和蒙特卡罗混合方法。该方法基于聚类方法，包括两个步骤。首先进行量子力学从头计算，以获得准确的能量和概率分布的生成俄歇电子。在第二步中，使用计算的线形状作为电子源，蒙特卡罗方法被用来模拟非弹性损耗对原始俄歇线形状的影响。所得到的光谱可以直接与“获得的”实验光谱进行比较，从而避免背景扣除或去卷积程序。作为一个案例研究，被认为是从固体SiO2的O K-LL光谱。在电子穿过固体之前或之后计算的光谱，即，不受外部能量损失的影响或受外部能量损失的影响，与我们组内测量的相关实验光谱进行比较。跃迁能量和相对强度都得到了很好的再现。
英文摘要：
A mixed quantum mechanical and Monte Carlo method for calculating Auger spectra from nanoclusters is presented. The approach, based on a cluster method, consists of two steps. Ab initio quantum mechanical calculations are first performed to obtain accurate energy and probability distributions of the generated Auger electrons. In a second step, using the calculated line shape as electron source, the Monte Carlo method is used to simulate the effect of inelastic losses on the original Auger line shape. The resulting spectrum can be directly compared to 'as-acquired' experimental spectra, thus avoiding background subtraction or deconvolution procedures. As a case study, the O K-LL spectrum from solid SiO2 is considered. Spectra computed before or after the electron has traveled through the solid, i.e., unaffected or affected by extrinsic energy losses, are compared to the pertinent experimental spectra measured within our group. Both transition energies and relative intensities are well reproduced.
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