Abstract

Photoionization from atom-C₆₀ hybrid levels in halogen endufullerene molecules, Cl@C₆₀, Br@C₆₀ and I@C₆₀, is calculated using a linear response density functional method. Both the ordinary electron-configuration where the open shell halogen is at the center of C₆₀ and the stable configuration after the atom receives an electron from C₆₀ to form a closed shell anion are considered. Similar ground state hybridization is found for all three systems while, in general, a slight weakening of the effect is noticed after the electron transfer. At lower photon energies, cross sections of the outer hybrid levels attain identical shapes from enhancements driven by the C₆₀ plasmon resonances, while the higher energy emissions remain distinguishable from the differences in atomic responses. These results further show near insensitivity to the choice of a configuration. The inner hybrid cross sections in general exhibit similar overall structures, although differ in details between molecules. However, for these states the results significantly differ before and after the electron transfer – a feature that can be useful to experimentally determine the real configuration of the molecules via photoelectron spectroscopy.

Graphical abstract

中文翻译：

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基于密度泛函理论的Cl @ C 60，Br @ C 60和I @ C 60混合光发射的比较研究

摘要

使用线性响应密度泛函方法，从卤素富勒烯分子Cl @ C ₆₀，Br @ C ₆₀和I @ C _60中的原子-C ₆₀杂化能级进行光电离。考虑了开壳卤素位于C ₆₀中心的普通电子构型和原子从C ₆₀接收电子形成闭壳阴离子后的稳定构型。在所有三个系统中都发现了类似的基态杂交，而通常在电子转移后发现该效应略有减弱。在较低的光子能量下，外部杂化能级的横截面通过C ₆₀驱动的增强而获得相同的形状等离子体共振，而较高的能量发射仍然可以与原子响应的差异区分开。这些结果进一步表明对配置的选择几乎不敏感。尽管分子之间在细节上有所不同，但是内部杂化截面通常显示出相似的整体结构。但是，对于这些状态，在电子转移之前和之后的结果明显不同-此功能可用于通过光电子能谱实验确定分子的实际构型。

图形概要