LOCAL-DENSITY FUNCTIONAL PHOTOELECTRON-SPECTRA OF FULLERENES

被引：55

作者：

MINTMIRE, JW

DUNLAP, BI

BRENNER, DW

MOWREY, RC

WHITE, CT

机构：

[1] Naval Research Laboratory

来源：

PHYSICAL REVIEW B | 1991年 / 43卷 / 17期

关键词：

D O I：

10.1103/PhysRevB.43.14281

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have calculated the electronic structure of several hollow-carbon-cage molecules - the "fullerenes" - via an all-electron Gaussian-orbital-based local-density-functional approach. Starting with the one-electron wave functions and eigenvalues obtained from these calculations, we have further calculated spherically averaged cross sections for photoelectron emission, using a first-order time-dependent perturbation-theory approach. We present results for C60 (the sixty-atom molecule with truncated-pentagonal-icosahedron structure), C70, and C84, and compare these theoretical predictions with recent experimental results for C60.

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页码：14281 / 14284

页数：4

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