Valence band of the chlorinated fullerene C60Cl30 probed by photoemission and X-ray emission spectroscopy

被引：2

作者：

Lavskaya, Yu. V. ^{[1
]}

Duda, T. A. ^{[1
,2
]}

Troyanov, S. I. ^{[3
]}

Asanov, I. P. ^{[1
]}

Bulusheva, L. G. ^{[1
]}

Okotrub, A. V. ^{[1
]}

机构：

[1] SB RAS, Nikolaev Inst Inorgan Chem, Novosibirsk 630090, Russia

[2] SB RAS, Inst Semicond Phys, Novosibirsk 630090, Russia

[3] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119992, Russia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2009年 / 921卷 / 1-3期

关键词：

Electronic structure; X-ray spectroscopy; Quantum-chemical calculation; Chlorinated fullerene;

D O I：

10.1016/j.molstruc.2008.12.074

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：

The electronic structure of chlorinated fullerene C60Cl30 has been studied by photoemission and X-ray emission spectroscopy. Interpretation of the experimental spectra has been based on the results of calculation of C60Cl30 molecule of D-3d symmetry in the density functional approximation using B3LYP method. The experimental photoemission spectrum of C60Cl30 and the calculated density of the electronic states as well as the C K-alpha spectrum and the partial density of the occupied C 2p states of the molecule are in good agreement. Participation of the Cl 3d atomic orbital in formation of the C-Cl bonds of the molecule has been found from comparison of the experimental and theoretical data. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：264 / 267

页数：4

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