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Theoretical and experimental comparison of SnPc, PbPc, and CoPc adsorption on Ag(111)

Baran, J. D.; Larsson, J. A.; Woolley, R. A. J.; Cong, Yan; Moriarty, P. J.; Cafolla, A. A.; Schulte, Karina LU and Dhanak, V. R. (2010) In Physical Review B (Condensed Matter and Materials Physics) 81(7).
Abstract
A combination of normal-incidence x-ray standing-wave (NIXSW) spectroscopy, x-ray photoelectron spectroscopy (XPS), scanning tunneling microscopy (STM), and density-functional theory (DFT) has been used to investigate the interaction of a number of phthalocyanine molecules (specifically, SnPc, PbPc, and CoPc) with the Ag(111) surface. The metal-surface distances predicted by the DFT calculations for SnPc/Ag(111) (2.48 angstrom) and CoPc/Ag(111) (2.88 angstrom) are in good agreement with our NIXSW experimental results for these systems (2.31 +/- 0.09 and 2.90 +/- 0.05 angstrom, respectively). Good agreement is also found between calculated partial density-of-states plots and STM images of CoPc on Ag(111). Although the DFT and Pb 4f NIXSW... (More)
A combination of normal-incidence x-ray standing-wave (NIXSW) spectroscopy, x-ray photoelectron spectroscopy (XPS), scanning tunneling microscopy (STM), and density-functional theory (DFT) has been used to investigate the interaction of a number of phthalocyanine molecules (specifically, SnPc, PbPc, and CoPc) with the Ag(111) surface. The metal-surface distances predicted by the DFT calculations for SnPc/Ag(111) (2.48 angstrom) and CoPc/Ag(111) (2.88 angstrom) are in good agreement with our NIXSW experimental results for these systems (2.31 +/- 0.09 and 2.90 +/- 0.05 angstrom, respectively). Good agreement is also found between calculated partial density-of-states plots and STM images of CoPc on Ag(111). Although the DFT and Pb 4f NIXSW results for the Pb-Ag(111) distance are similarly in apparently good agreement, the Pb 4f core-level data suggest that a chemical reaction between PbPc and Ag(111) occurs due to the annealing procedure used in our experiments and that the similarity of the DFT and Pb 4f NIXSW values for the Pb-Ag(111) distance is likely to be fortuitous. We interpret the Pb 4f XPS data as indicating that the Pb atom can detach from the PbPc molecule when it is adsorbed in the "Pb-down" position, leading to the formation of a Pb-Ag alloy and the concomitant reduction in Pb from a Pb2+ state (in bulklike films of PbPc) to Pb-0. In contrast to SnPc, neither PbPc nor CoPc forms a well-ordered monolayer on Ag(111) via the deposition and annealing procedures we have used. Our DFT calculations show that each of the phthalocyanine molecules donate charge to the silver surface, and that back donation from Ag to the metal atom (Co, Sn, or Pb) is only significant for CoPc. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
81
issue
7
publisher
American Physical Society
external identifiers
  • wos:000274998200108
  • scopus:77954899323
ISSN
1098-0121
DOI
10.1103/PhysRevB.81.075413
language
English
LU publication?
yes
id
abfe9717-8899-4a19-8698-5015872b648d (old id 1589386)
date added to LUP
2010-04-20 11:13:34
date last changed
2018-07-15 03:58:22
@article{abfe9717-8899-4a19-8698-5015872b648d,
  abstract     = {A combination of normal-incidence x-ray standing-wave (NIXSW) spectroscopy, x-ray photoelectron spectroscopy (XPS), scanning tunneling microscopy (STM), and density-functional theory (DFT) has been used to investigate the interaction of a number of phthalocyanine molecules (specifically, SnPc, PbPc, and CoPc) with the Ag(111) surface. The metal-surface distances predicted by the DFT calculations for SnPc/Ag(111) (2.48 angstrom) and CoPc/Ag(111) (2.88 angstrom) are in good agreement with our NIXSW experimental results for these systems (2.31 +/- 0.09 and 2.90 +/- 0.05 angstrom, respectively). Good agreement is also found between calculated partial density-of-states plots and STM images of CoPc on Ag(111). Although the DFT and Pb 4f NIXSW results for the Pb-Ag(111) distance are similarly in apparently good agreement, the Pb 4f core-level data suggest that a chemical reaction between PbPc and Ag(111) occurs due to the annealing procedure used in our experiments and that the similarity of the DFT and Pb 4f NIXSW values for the Pb-Ag(111) distance is likely to be fortuitous. We interpret the Pb 4f XPS data as indicating that the Pb atom can detach from the PbPc molecule when it is adsorbed in the "Pb-down" position, leading to the formation of a Pb-Ag alloy and the concomitant reduction in Pb from a Pb2+ state (in bulklike films of PbPc) to Pb-0. In contrast to SnPc, neither PbPc nor CoPc forms a well-ordered monolayer on Ag(111) via the deposition and annealing procedures we have used. Our DFT calculations show that each of the phthalocyanine molecules donate charge to the silver surface, and that back donation from Ag to the metal atom (Co, Sn, or Pb) is only significant for CoPc.},
  articleno    = {075413},
  author       = {Baran, J. D. and Larsson, J. A. and Woolley, R. A. J. and Cong, Yan and Moriarty, P. J. and Cafolla, A. A. and Schulte, Karina and Dhanak, V. R.},
  issn         = {1098-0121},
  language     = {eng},
  number       = {7},
  publisher    = {American Physical Society},
  series       = {Physical Review B (Condensed Matter and Materials Physics)},
  title        = {Theoretical and experimental comparison of SnPc, PbPc, and CoPc adsorption on Ag(111)},
  url          = {http://dx.doi.org/10.1103/PhysRevB.81.075413},
  volume       = {81},
  year         = {2010},
}