CALCULATIONS ON THE AUGER-SPECTRA OF CLUSTERS MODELING POLYMER-CHAINS

被引:4
作者
LIEGENER, CM
WEISS, E
机构
[1] Chair for Theoretical Chemistry, University Erlangen-Nürnberg, D-8520 Erlangen
来源
PHYSICAL REVIEW B | 1990年 / 41卷 / 17期
关键词
D O I
10.1103/PhysRevB.41.11946
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Auger spectra of clusters modeling polyacetylene and polyethylene chains were calculated by an ab initio Green's-function method. Convergence of the line shape with increasing cluster size was reached with C6H8 and C6H14, respectively. In the polyacetylene sequence some gaps which are visible in the ethylene spectrum disappear almost completely for larger clusters while a feature due to delocalization emerges at low binding energies. In the polyethylene sequence a three-peak structure similar to that of methane can be identified in the spectra of the larger clusters. © 1990 The American Physical Society.
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页码:11946 / 11953
页数:8
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