The electronic structure of adsorbed aromatic molecules: Perylene and PTCDA on Si(111) and Ag(111)

Jung, M.; Baston, U.; Schnitzler, G.; Kaiser, M.; Papst, J.; Porwol, T.; Freund, H.‐J.; Umbach, E.

doi:10.1016/0022-2860(93)80058-4

Cited by 74 publications

(53 citation statements)

References 5 publications

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“…In addition to the spectral features of the brick-wall monolayer, the bilayer spectrum shows some intensity on the higherbinding energy side of the HOMO first . In accordance with the findings on similar systems, 16,21 this signal is attributed to the HOMO second of the second layer. The momentum-dependent photoemission intensities for the 1.7 ML PTCDA sample are shown in Fig.…”

Section: Resultssupporting

confidence: 78%

“…In this article, we show that a combination of LEED and angle-resolved photoelectron spectroscopy (ARPES) can provide access to the electronic and geometric structures of molecular layers. On the example of the well-known model system, 3,4,9,10-perylenetetracarboxylic dianhydride [16][17][18][19][20][21][22][23][24][25] (PTCDA) on a Ag(110) surface, we demonstrate that ARPES can complement diffraction data and can provide the arrangement of the molecules in the unit cell determined by LEED. Moreover, we show, on bilayer systems, that this approach is not limited to monolayer systems.…”

Section: Introductionmentioning

confidence: 99%

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Electronic and geometric structure of the PTCDA/Ag(110) interface probed by angle-resolved photoemission

et al. 2012

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The properties of molecular films are determined by the geometric structure of the first layers near the interface. These are in contact with the substrate and feel the effect of the interfacial bonding, which particularly, for metal substrates, can be substantial. For the model system 3,4,9,10-perylenetetracarboxylic dianhydride on Ag(110), the geometric structure of the first monolayer can be modified by preparation parameters. This leads to significant differences in the electronic structure of the first layer. Here, we show that, by combining angle-resolved photoelectron spectroscopy with low-energy electron diffraction, we cannot only determine the electronic structure of the interfacial layer and the unit cell of the adsorbate superstructure, but also the arrangement of the molecules in the unit cell. Moreover, in bilayer films, we can distinguish the first from the second layer and, thus, study the formation of the second layer and its influence on the buried interface.

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Section: Resultssupporting

confidence: 78%

Section: Introductionmentioning

confidence: 99%

Electronic and geometric structure of the PTCDA/Ag(110) interface probed by angle-resolved photoemission

et al. 2012

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“…10,15,17,18,20,23 One important reason for this variance is the problem of DFT in describing van der Waals interaction, which is a significant contribution to the energetics of the present case, despite the fact that the PTCDA:Ag͑111͒ interaction clearly is of chemical nature. 1,2,11,14,21 The LDA 31 results in a PTCDA:Ag͑111͒ adsorption distance of about 2.8 Å, 10 which we find in our present work as well, combined with an adsorption energy of about 3 eV per molecule ͑see Sec. II B͒.…”

Section: Introductionsupporting

confidence: 51%

“…On the experimental side, charge transfer can be concluded from photoemission spectroscopy, 1,21 scanning tunneling spectroscopy, 5,20 and vibrational spectroscopy, 8,9,11,14 thus confirming that the first binding mechanism is present. Furthermore, normal incidence x-ray standing wave ͑NIXSW͒ measurements indicate a significant deformation of the molecule with a vertical distortion of approximately 0.3 Å for the oxygen atoms at the molecular end groups.…”

Section: Introductionmentioning

confidence: 63%

Adsorption structure and scanning tunneling data of a prototype organic-inorganic interface: PTCDA on Ag(111)

2007

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We present density-functional calculations of a monolayer of 3,4,9,10-perylene-tetracarboxylic-dianhydride adsorbed on the Ag͑111͒ surface, yielding detailed insight into the structural and electronic properties of this prototypical adsorption system. Using the local-density approximation as the best choice for the exchangecorrelation functional, we discuss the bond lengths inside the molecules, the distortion of the molecules due to adsorption, and their position and orientation relative to the substrate and to each other. Based on the calculated geometric and electronic structures, we calculate scanning tunneling microscopy and spectroscopy data within the Tersoff-Hamann framework ͓Phys. Rev. B. 31, 805 ͑1985͔͒. To this end, two-dimensional Fourier transform methods and spatial extrapolation techniques are employed to evaluate the sample wave functions at the tip position. We obtain constant-current images and spectral data that reveal detailed information about the electronic structure of the system. In addition, we have measured the same data by low-temperature scanning tunneling microscopy and scanning tunneling spectroscopy. Our measured and calculated data are in good agreement with one another.

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“…This confirms the chemisorptive bonding of PTCDA on Ag͑111͒ in both phases that was already derived on the basis of spectroscopic data. 41,42 The coherent fractions of the C 1s signals ͑f C ͒ of both phases are in an intermediate range ͑0.62 and 0.54 for the LT and RT phase, respectively͒, which is rather typical for adsorbates of this type. 18,21 Several reasons that cause a reduction in the coherent fractions can be discussed.…”

Section: A Molecular Geometriesmentioning

confidence: 99%

Normal-incidence x-ray standing-wave determination of the adsorption geometry of PTCDA on Ag(111): Comparison of the ordered room-temperature and disordered low-temperature phases

et al. 2010

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Normal incidence x-ray standing wave ͑NIXSW͒ experiments have been performed for monolayers of 3,4,9,10-perylene-tetracarboxylic-dianhydride ͑PTCDA͒ adsorbed on the Ag͑111͒ surface. Two phases were analyzed: the low-temperature phase ͑LT phase͒, which is disordered and obtained for deposition at substrate temperatures below 150 K, and the ordered phase, which is obtained for deposition at room temperature ͑RT phase͒. From the NIXSW analysis the vertical bonding distances to the Ag surface were obtained for the averaged carbon atoms and the two types of chemically different oxygen atoms in the terminal anhydride groups. For the LT phase, we find about 2% ͑0.05 Å͒ and 8% ͑0.21 Å͒ smaller averaged bonding distances for the C and O atoms, respectively, compared to the RT phase. In both phases, the planar geometry of the free molecule is distorted; in particular, the carboxylic O atoms are closer to the surface by 0.20 Å ͑RT͒ and 0.31 Å ͑LT͒ with respect to the averaged C distance. The difference between the vertical bonding distances of the carboxylic and anhydride O atoms is found to be 0.32 ͑RT͒ and 0.33 Å ͑LT͒. These structural parameters of the two phases are compared to those of PTCDA monolayers adsorbed on Au͑111͒ and Cu͑111͒ surfaces and are discussed in the frame of current bonding models.

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The electronic structure of adsorbed aromatic molecules: Perylene and PTCDA on Si(111) and Ag(111)

Cited by 74 publications

References 5 publications

Electronic and geometric structure of the PTCDA/Ag(110) interface probed by angle-resolved photoemission

Electronic and geometric structure of the PTCDA/Ag(110) interface probed by angle-resolved photoemission

Adsorption structure and scanning tunneling data of a prototype organic-inorganic interface: PTCDA on Ag(111)

Normal-incidence x-ray standing-wave determination of the adsorption geometry of PTCDA on Ag(111): Comparison of the ordered room-temperature and disordered low-temperature phases

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