Valence electronic structure of ruthenium based complexes probed by photoelectron spectroscopy at high kinetic energy (HIKE) and modeled by DFT calculations

被引：14

作者：

Johansson, E. M. J. ^{[1
,2
]}

Odelius, M. ^{[3
]}

Gorgoi, M. ^{[4
]}

Karis, O. ^{[1
]}

Ovsyannikov, R. ^{[4
]}

Schafers, F. ^{[4
]}

Svensson, S. ^{[1
,4
]}

Siegbahn, H. ^{[1
]}

Rensmo, H. ^{[1
]}

机构：

[1] Uppsala Univ, Dept Phys & Mat Sci, SE-75121 Uppsala, Sweden

[2] Lund Univ, Dept Chem Phys, SE-22100 Lund, Sweden

[3] Stockholm Univ, AlbaNova Univ Ctr, SE-10691 Stockholm, Sweden

[4] BESSY, D-12489 Berlin, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 464卷 / 4-6期

基金：

瑞典研究理事会;

关键词：

D O I：

10.1016/j.cplett.2008.09.016

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 valence electronic structure of a series of molecular films containing ruthenium polypyridine complexes has been investigated by photoelectron spectroscopy (PES) at high kinetic energy (HIKE) using hard X-ray. The experiment shows the possibility to experimentally probe the metal contribution to the valence spectra in a bulk sensitive mode. Specifically to directly follow the Ru 4d contribution to the highest occupied molecular orbitals of such complexes. The experimental spectra are accurately modeled by DFT calculations only if a crystal structure environment is taken into account showing the importance of intermolecular interaction for modeling the electronic structure of such complexes. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：192 / 197

页数：6

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