Stable and metastable phases of PTCDA on epitaxial NaCl films on Ag(100)

Moal, Eric Le; Müller, M.; Bauer, Oliver; Sokołowski, M.

doi:10.1103/physrevb.82.045301

Cited by 29 publications

(581 citation statements)

References 49 publications

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“…9 For the system studied in this work, namely, perylene-3,4,9,10-tetracarboxyl acid dianhydride (PTCDA) on the KCl(100) surface, 10,11 a commensurate long-range ordered monolayer has been found, like-wise to the situation on the NaCl(100) surface. 12,13 Concerning the commensurability of the structures, this system bears similarity to PTCDA on the low index Ag surfaces, 1 although the interfacial bonding is of different type. On PTCDA negative charge is localized on the two anhydride groups, in particular on the four carboxylic O atoms on the corners (see Figure 1).…”

Section: Introductionmentioning

confidence: 95%

Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface

et al. 2014

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Scanning tunneling microscopy at low temperature and low molecular coverage (∼1%) was combined with density-functional theory calculations to investigate the adsorption of isolated perylene-3,4,9,10-tetracarboxyl acid dianhydride (PTCDA) molecules on KCl(100) surfaces. Experimentally, we used epitaxial thin KCl(100) films on Ag(100) of about 3 layers in thickness. After deposition at 100 K, the PTCDA molecules are statistically distributed on the terraces with an azimuthal orientation of the long axis along the polar ⟨110⟩ orientation. After annealing at about 150 to 200 K the molecules are exclusively found at step-edge sites. Thereby, several configurations are observed, the most typical being a site where the PTCDA molecules protrude into the step edge, forming vacancies at the step edge. The total-energy calculations predict this step-edge adsorption site to be energetically favorable compared to the adsorption on terraces. The corrugation of the calculated potential energy surface is below 1 eV, with diffusion barriers of about 0.6 eV, which explains the mobility of the PTCDA molecules at elevated temperatures.

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Section: Introductionmentioning

confidence: 95%

Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface

et al. 2014

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“…To eliminate the intermolecular interaction, they adsorbed very low concentrations of the molecule (below 1% of a monolayer) . There is a considerable number of experimental and theoretical studies on the adsorption geometry, the epitaxial growth, the structure, and optical properties of thin PTCDA films …”

Section: Introductionmentioning

confidence: 99%

Adsorption‐induced changes of intramolecular optical transitions:PTCDA/NaCl and PTCDA/KCl

Hochheim

Bredow

2015

J Comput Chem

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Structural and optical properties of isolated perylene-3,4,9,10-tetracarboxylic acid dianhydride molecules adsorbed on (100) oriented NaCl and KCl surfaces were studied theoretically to analyze the recently observed red-shift of the optical excitation spectrum after adsorption (Müller et al., Phys. Rev. B, 2011, 83, 241203; Paulheim et al. Phys. Chem. Chem. Phys., 2013, 15, 4906). The ground-state structures were obtained by periodic dispersion-corrected density functional theory (DFT) calculations. For the excited-state calculations, nonperiodic time-dependent DFT methods were applied for a cluster model embedded in point charges. The range-separated hybrid functional CAM-B3LYP was used. Correlation-consistent basis sets were used and the calculated excitation energies were extrapolated to the complete basis set limit. The shift of the first optical excitation energy was analyzed in terms of electronic and geometric contributions. It was found that both the distortion of the molecule due to the interaction with the surface and the electrostatic potential of the surface play an important role.

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“…Interestingly, two different monolayer structures of PTCDA can be prepared on NaCl(100). 7 Their optical transitions are both red-shifted, but by different amounts, with respect to the transition of isolated PTCDA molecules on NaCl. From these data, we are able to discriminate the role of the structure-related intermolecular dipole-dipole coupling and the molecular polarization effects on the exciton energies of an interfacial organic layer.…”

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confidence: 98%

“…These thin NaCl films (∼30Å in thickness) 6 allow the use of surfacesensitive techniques based on electrons, for example, lowenergy electron diffraction (LEED) for structural control. 7 Due to the high surface quality of NaCl, the PTCDA monolayers are highly ordered and yield optical spectra with very sharp lines. Interestingly, two different monolayer structures of PTCDA can be prepared on NaCl(100).…”

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confidence: 99%

Exciton and polarization contributions to optical transition energies in an epitaxial organic monolayer on a dielectric substrate

et al. 2011

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Optical emission and excitation spectra of the model molecule perylene-3,4,9,10-tetracarboxylic acid dianhydride adsorbed on an NaCl(100) surface were measured in the limit of isolated monomers and for two epitaxial monolayer phases (Q and HB *). Intermolecular dipole-dipole coupling and molecular polarization lead to distinct and structure-dependent relative shifts of the exciton energies with respect to the monomer. In combination with calculations of the exciton band structures, this gives insight into the relevant contributions to the transition energies for an interfacial organic film.

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Stable and metastable phases of PTCDA on epitaxial NaCl films on Ag(100)

Cited by 29 publications

References 49 publications

Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface

Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface

Adsorption‐induced changes of intramolecular optical transitions:PTCDA/NaCl and PTCDA/KCl

Exciton and polarization contributions to optical transition energies in an epitaxial organic monolayer on a dielectric substrate

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