中性富勒烯和多电荷富勒烯的稳定凝胶描述
Stabilized-jellium description of neutral and multiply charged fullerenes
摘要：
中性和多电荷的富勒烯的描述提出了基于稳定的jelterm（无结构赝势）近似的离子背景和局部密度近似的σ和π价电子。本文用壳层修正法计算了中性和多电荷阴、阳离子富勒烯的总能量和性质。二十面体对称性的影响包括微扰。计算得到的单粒子能级谱与实验测量值和已有的自洽局域密度近似计算结果符合较好。对于多电荷富勒烯，我们计算微观充电能量高达12个过剩电荷。一个半经典的解释这些结果的开发，它认为富勒烯库仑岛拥有一个经典的电容。第一电离势和第一电子亲合势的计算值与实验值符合得很好。我们的计算支持的结果，从电荷转移包围实验和直接电离实验通过电子碰撞。双电荷负离子被发现是一个非常长的寿命亚稳态物种，在协议的观察。
英文摘要：
A description of neutral and multiply charged fullerenes is proposed based on a stabilized jellium (structureless pseudopotential) approximation for the ionic background and the local density approximation for the sigma and pi valence electrons. A recently developed shell-correction method is used to calculate total energies and properties of both the neutral and multiply charged anionic and cationic fullerenes. The effect of the icosahedral symmetry is included perturbatively. The calculated single-particle energy level spectrum of C_60 is in good correspondence with experimentally measured ones and previous self-consistent local-density-approximation calculations. For the multiply charged fullerenes, we calculate microscopically the charging energies for up to 12 excess charges. A semiclassical interpretation of these results is developed, which views the fullerenes as Coulomb islands possessing a classical capacitance. The calculated values for the first ionization potential and the first electron affinity agree well with the experimental ones. Our calculations support the results from charge transfer bracketing experiments and from direct ionization experiments through electron impact. The doubly charged negative ion is found to be a very long-lived metastable species, in agreement with observations.
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