论文标题

来自Cl@C60,BR@C60和I@C60的杂交光电检查的密度函数理论的比较研究

A density functional theory based comparative study of hybrid photoemissions from Cl@C60, Br@C60 and I@C60

论文作者

Shields, Dakota, De, Ruma, Ali, Esam, Madjet, Mohamed E, Manson, Steven T, Chakraborty, Himadri S.

论文摘要

使用线性响应密度的功能方法计算,从卤素内素分子,Cl@c60,br@c60和i@c60的Atom-C60杂种水平进行光电定化。开放壳卤素位于C60的中心和原子后的稳定构型的普通电子构型都考虑了从C60接收电子以形成封闭的壳阴离子。在所有三个系统中都发现了类似的基态杂交,而通常在电子传输后发现效果的略有弱。在较低的光子能量下,外部杂种水平的横截面从C60等离子体共振的驱动的增强中获得相同的形状,而较高的能量排放仍然可以与原子反应的差异区分开。这些结果进一步表明了对配置的选择几乎不敏感。一般的杂种横截面通常表现出相似的整体结构,尽管分子之间的细节有所不同。但是,对于这些状态,在电子传输之前和之后的结果显着差异 - 这一特征可通过光电子光谱法实验确定分子的实际构型有用。

Photoionization from atom-C60 hybrid levels in halogen endufullerene molecules, Cl@C60, Br@C60 and I@C60, are 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.

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