ELECTRONIC-STRUCTURE OF NEUTRAL AND CHARGED C-60 CLUSTERS

被引：77
|
作者：
DECOULON, V
MARTINS, JL
REUSE, F
机构：
[1] UNIV MINNESOTA, DEPT CHEM ENGN & MAT SCI, MINNEAPOLIS, MN 55455 USA
[2] ECOLE POLYTECH FED LAUSANNE, INST PHYS EXPTL, CH-1007 LAUSANNE, SWITZERLAND
来源：
PHYSICAL REVIEW B | 1992年 / 45卷 / 23期
关键词：
D O I：
10.1103/PhysRevB.45.13671
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We present first-principles calculations for neutral and multiply charged C60 clusters within the local-spin-density approximation. We employ a Gaussian basis and pseudopotentials. The calculated equilibrium geometry, ionization potential, and electron affinity are in good agreement with experimental values. We analyze Jahn-Teller distortions for C60- and find that the distortion energy is greater than or similar to 24 meV. We also present local-spin-density estimations for the strength of electron-electron repulsion, and for the energy scales associated with different spin and orbital configurations.
引用
收藏
页码：13671 / 13676
页数：6
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