Ehrler Oli T, Furche Filipp, Weber J Mathias, Kappes Manfred M
Institut für Physikalische Chemie, Universität Karlsruhe, Kaiserstrasse 12, D-76128 Karlsruhe, Germany.
J Chem Phys. 2005 Mar 1;122(9):094321. doi: 10.1063/1.1859272.
We report laser photoelectron spectra of the doubly negatively charged fullerenes C(76) (2-), C(78) (2-), and C(84) (2-) at 2.33, 3.49, and 4.66 eV photon energy. From these spectra, second electron affinities and vertical detachment energies, as well as estimates for the repulsive Coulomb barriers are obtained. These results are discussed in the context of electrostatic models. They reveal that fullerenes are similar to conducting spheres, with electronic properties scaling with their size. The experimental spectra are compared with the accessible excited states of the respective singly charged product ions calculated in the framework of time dependent density functional theory.
我们报告了在光子能量为2.33、3.49和4.66电子伏特时，双负离子富勒烯C(76)(2-)、C(78)(2-)和C(84)(2-)的激光光电子能谱。从这些光谱中，获得了第二电子亲和能和垂直脱附能，以及对排斥性库仑势垒的估计。这些结果在静电模型的背景下进行了讨论。结果表明，富勒烯类似于导电球体，其电子性质随尺寸缩放。将实验光谱与在含时密度泛函理论框架下计算的相应单电荷产物离子的可及激发态进行了比较。
