Resonant processes and Coulomb interactions in (C59N)2

被引:15
|
作者
Schulte, K.
Wang, L.
Moriarty, P. J.
Prassides, K.
Tagmatarchis, N.
机构
[1] Univ Nottingham, Sch Phys & Astron, Nottingham NG7 2RD, England
[2] Univ Sci Labs, Dept Chem, Durham DH1 3LE, England
[3] Natl Hellen Res Fdn, Inst Theoret & Phys Chem, GR-11635 Athens, Greece
来源
JOURNAL OF CHEMICAL PHYSICS | 2007年 / 126卷 / 18期
基金
英国工程与自然科学研究理事会;
关键词
D O I
10.1063/1.2730787
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We have determined the on-site molecular Coulomb interaction energy U of a (C59N)(2) bulk film and find values ranging from 1.10 +/- 0.10 eV for the highest occupied molecular orbital to 1.35 +/- 0.10 eV for the deeper lying orbitals, comparable to values found in C-60. The on-site Coulomb interaction between a carbon core hole and valence electrons, U-c, is, however, substantially lower than in C-60 at 1.35 +/- 0.07 eV. Resonant photoemission (RESPES) results show a weakened participator decay channel, especially around the N 1s threshold, where resonance of the highest occupied molecular orbital shoulder is absent. Near-edge x-ray absorption fine structure and constant initial state measurements, taken in parallel with the RESPES data, indicate, however, that matrix element effects cannot be ruled out. (C) 2007 American Institute of Physics.
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页数:6
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