富勒烯C82异构体的光谱鉴定。

Spectral identification of fullerene C82 isomers.

作者信息

Gao Bin, Liu Lei, Wang Chunru, Wu Ziyu, Luo Yi

机构信息

Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China.

出版信息

J Chem Phys. 2007 Oct 28;127(16):164314. doi: 10.1063/1.2800028.

DOI:10.1063/1.2800028

PMID:17979345

Abstract

Ultraviolet photoelectron spectra (UPS) of C(82) isomers have been calculated using hybrid density functional theory in combination with the Gelius model [Proceedings of the International Conference on Electron spectroscopy, edited by D. A. Shirley (North-Holland, Amsterdam, 1972), p. 311; J. Electron Spectrosc. Relat. Phenom. 5, 985 (1974)]. The calculated UPS spectra are found to be isomer dependent and in good agreement with the experimental counterparts. Near-edge x-ray absorption fine structure (NEXAFS), x-ray photoelectron spectroscopy (XPS), x-ray emission spectroscopy, and the resonant inelastic x-ray scattering (RIXS) spectra of three important isomers [3(C(2)), 6(C(s)), and 9(C(2v))] have also been simulated. Strong isomer dependence has also been found for NEXAFS, XPS, and RIXS spectra.

摘要

已使用杂化密度泛函理论结合格利乌斯模型计算了C(82)异构体的紫外光电子能谱（UPS）[由D. A. 雪莉编辑的《国际电子能谱会议论文集》（北荷兰出版社，阿姆斯特丹，1972年），第311页；《电子能谱学及相关现象杂志》5, 985 (1974)]。计算得到的UPS光谱被发现依赖于异构体，并且与实验结果吻合良好。还模拟了三种重要异构体[3(C(2))、6(C(s))和9(C(2v))]的近边X射线吸收精细结构（NEXAFS）、X射线光电子能谱（XPS）、X射线发射光谱和共振非弹性X射线散射（RIXS）光谱。对于NEXAFS、XPS和RIXS光谱也发现了强烈的异构体依赖性。