Coverage-dependent superstructures in chemisorbed NTCDA monolayers: a combined LEED and STM study

Stahl, U.; Gador, D.; Soukopp, A.; Fink, R.; Umbach, E.

doi:10.1016/s0039-6028(98)00536-6

Cited by 54 publications

(71 citation statements)

References 21 publications

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“…Moreover, their narrow line shapes support the idea that this transition proceeds by a gradual shift of the boundary separating both phases as has been suggested by Stahl et al [14] based on STM data.…”

Section: Resultssupporting

confidence: 82%

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Adsorption geometry and interface states: Relaxed and compressed phases of NTCDA/Ag(111)

et al. 2016

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The theoretical modelling of metal-organic interfaces represents a formidable challenge, especially in consideration of the delicate balance of various interaction mechanisms and the large size of involved molecular species. In the present study, the energies of interface states, which are known to display a high sensitivity to the adsorption geometry and electronic structure of the deposited molecular species, have been used to test the suitability and reliability of current theoretical approaches. Two well-ordered overlayer structures (relaxed and compressed monolayer) of NTCDA on Ag(111) have been investigated using two-photon-photoemission to derive precise interface state energies for these closely related systems. The experimental values are reproduced by our DFT calculations using different treatments of dispersion interactions (optB88, PBE-D3) and basis set approaches (localized numerical atomic orbitals, plane waves) with remarkable accuracy. Our results underline the trustworthiness, and some of the limitations, of current DFT based methods regarding the description of geometric and electronic properties of metal-organic interfaces.

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Section: Resultssupporting

confidence: 82%

“…NTCDA adsorbed on Ag(111) has been studied by various experimental techniques in the past [5,[14][15][16][17][18][19][20][21]. Two long range ordered monolayer phases (relaxed and compressed monolayers -denoted as r-ML and c-ML in the following) have been identified [14,15,19,21].…”

Section: A Introductionmentioning

confidence: 99%

Adsorption geometry and interface states: Relaxed and compressed phases of NTCDA/Ag(111)

et al. 2016

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“…[26]). However, for NTCDA, which has a naphthalene instead of perylene building block in the molecular center, thermal desorption spectroscopy at submonolayer coverage has reported desorption energies of 1.2 eV [56]. As NTCDA is about half the size of PTCDA, one can expect that the adsorption energies should be as large or even larger.…”

Section: Metal-monolayer Separationmentioning

confidence: 99%

Theoretical study of PTCDA adsorbed on the coinage metal surfaces, Ag(111), Au(111) and Cu(111)

et al. 2009

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“…The superstructure of the so-called relaxed NTCDA monolayer on Ag(111) 18,19 has a rectangular unit cell of 11.56 × 15.02Å 2 , which also contains two molecules (see Fig. 1, right).…”

Section: Model and Computation Detailsmentioning

confidence: 99%

Transformation of the Ag(111) surface state due to molecule-surface interaction with ordered organic molecular monolayers

et al. 2012

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We present a detailed study of 3,4,9,10-perylene-and 1,4,5,8-naphthalene-tetracarboxylic acid dianhydride monolayers adsorbed on Ag(111) film. The study is based on density functional theory with the use of a periodic slab model. The slab is chosen to contain an organic molecular monolayer on a silver thin film of different thicknesses (6, 9, and 12 layers) with the (111) orientation. We show that in both cases there is a similarity in formation of an unoccupied interface state from a surface state of the bare Ag(111) film due to the adsorbate-substrate interaction. The energy difference between the initial surface state and the resulting interface state varies with the film thickness, the adsorption distance, and the molecule size and geometry, whereas the effective mass of the state remains practically unchanged. Also, we demonstrate that the interface-state charge distribution preserves its localization in the interface region at different wave vectors k and in the vicinity of the molecular plane resembles lowest unoccupied orbitals of free molecules.

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Coverage-dependent superstructures in chemisorbed NTCDA monolayers: a combined LEED and STM study

Cited by 54 publications

References 21 publications

Adsorption geometry and interface states: Relaxed and compressed phases of NTCDA/Ag(111)

Adsorption geometry and interface states: Relaxed and compressed phases of NTCDA/Ag(111)

Theoretical study of PTCDA adsorbed on the coinage metal surfaces, Ag(111), Au(111) and Cu(111)

Transformation of the Ag(111) surface state due to molecule-surface interaction with ordered organic molecular monolayers

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