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The Role of Charge-Charge Correlations and Covalent Bonding in the Electronic Structure of Adsorbed C-60: C-60/A1

Schiessling, Joachim; Grigoriev, A.; Stener, Mauro; Kjeldgaard, Lisbeth; Thiagarajan, Balasubramanian LU ; Decleva, Piero; Ahuja, R.; Nordgren, Joseph and Bruhwiler, Paul A. (2010) In Journal of Physical Chemistry C 114(43). p.18686-18692
Abstract
Aromatic molecules are central components of model systems for molecular electronics, with C-60 one of the most studied. Upon adsorption on (metallic) substrates a splitting of the frontier orbitals is commonly observed, with a strong dependence on substrate material, but little dependence on substrate structure. We report the detailed photoelectron angle dependence of C-60/A1(110) over a wide range of energy, finding a strong remnant molecular character. In particular, certain HOMO-derived suborbitals couple strongly, and others weakly, with the metal, which results in final state charging for those weakly coupled. C Is data correlate well with the assignments made on this basis, as does the comparison of ground state partial... (More)
Aromatic molecules are central components of model systems for molecular electronics, with C-60 one of the most studied. Upon adsorption on (metallic) substrates a splitting of the frontier orbitals is commonly observed, with a strong dependence on substrate material, but little dependence on substrate structure. We report the detailed photoelectron angle dependence of C-60/A1(110) over a wide range of energy, finding a strong remnant molecular character. In particular, certain HOMO-derived suborbitals couple strongly, and others weakly, with the metal, which results in final state charging for those weakly coupled. C Is data correlate well with the assignments made on this basis, as does the comparison of ground state partial densities-of-states (PDOS) to photoelectron spectra. Detailed analysis of the PDOS supports a rough division into surface-near and surface-far components, in agreement with the molecular picture. The component spectral widths are attributed to intramolecular vibrational coupling, which is suggested to aid in the electronic decoupling of certain suborbitals from the substrate, facilitating the observed final state charging. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physical Chemistry C
volume
114
issue
43
pages
18686 - 18692
publisher
The American Chemical Society
external identifiers
  • wos:000283519400053
  • scopus:78650402961
ISSN
1932-7447
DOI
10.1021/jp104090d
language
English
LU publication?
yes
id
4d319496-ad20-46de-b838-323a64908701 (old id 1720462)
date added to LUP
2010-12-09 13:06:59
date last changed
2018-05-29 12:14:02
@article{4d319496-ad20-46de-b838-323a64908701,
  abstract     = {Aromatic molecules are central components of model systems for molecular electronics, with C-60 one of the most studied. Upon adsorption on (metallic) substrates a splitting of the frontier orbitals is commonly observed, with a strong dependence on substrate material, but little dependence on substrate structure. We report the detailed photoelectron angle dependence of C-60/A1(110) over a wide range of energy, finding a strong remnant molecular character. In particular, certain HOMO-derived suborbitals couple strongly, and others weakly, with the metal, which results in final state charging for those weakly coupled. C Is data correlate well with the assignments made on this basis, as does the comparison of ground state partial densities-of-states (PDOS) to photoelectron spectra. Detailed analysis of the PDOS supports a rough division into surface-near and surface-far components, in agreement with the molecular picture. The component spectral widths are attributed to intramolecular vibrational coupling, which is suggested to aid in the electronic decoupling of certain suborbitals from the substrate, facilitating the observed final state charging.},
  author       = {Schiessling, Joachim and Grigoriev, A. and Stener, Mauro and Kjeldgaard, Lisbeth and Thiagarajan, Balasubramanian and Decleva, Piero and Ahuja, R. and Nordgren, Joseph and Bruhwiler, Paul A.},
  issn         = {1932-7447},
  language     = {eng},
  number       = {43},
  pages        = {18686--18692},
  publisher    = {The American Chemical Society},
  series       = {Journal of Physical Chemistry C},
  title        = {The Role of Charge-Charge Correlations and Covalent Bonding in the Electronic Structure of Adsorbed C-60: C-60/A1},
  url          = {http://dx.doi.org/10.1021/jp104090d},
  volume       = {114},
  year         = {2010},
}