Formation of molecular order on a disordered interface layer: Pentacene/Ag(111)

Eremtchenko, M.; Temirov, Ruslan; Bauer, D.; Schaefer, J. A.; Tautz, F. Stefan

doi:10.1103/physrevb.72.115430

Cited by 71 publications

(115 citation statements)

References 49 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…This suggests that the observed structure is adopted in order to maximize the H --H nuclear separation and thus minimize the repulsive steric interactions between molecules. Such bilayers have previously been observed for Pn adsorption both on Au(111) 12 and Ag(111) 14,15 . The Pn multilayer on Au(111) is stabilized via π-stacking up to the highest coverages observed ( ∼ 40 ML).…”

Section: Pn Bilayermentioning

confidence: 86%

“…Kang et al assert that there is no rotational correspondence in the registry of adjacent layers 12 . The concept that the second layer has dissimilar structure to the monolayer is continued across interpretation of data obtained for Pn/Ag(111), in which Eremtchenko et al conclude that the first layer is disordered 15 . However, subsequent stud- ies have somewhat refuted this thesis 14,16 and the similar data for Pn/Cu(111) provide some additional insight into the formation of the bilayer in general as outlined below.…”

Section: Pn Bilayermentioning

confidence: 99%

“…While deposition on inert surfaces such as SiO 2 or Bi/Si(111)-7×7 leads to a similar but not identical structure with the molecular axes nearly perpendicular to the substrate surface 7,8 , deposition on metallic surfaces such as Au, Cu or Ag result in adsorption with the molecular plane parallel to the surface. On Au 9-13 and Ag [14][15][16] the molecule appears flat; however, on Cu surfaces the molecule acquires a bending that is clear in scanning tunneling microscopy (STM) [17][18][19][20][21][22] and atomic force microscopy (AFM) 23 measurements and has been quantified using DFT for adsorption on Cu(110) 17 on Cu(110) is approximately 0.04 nm measured between the center of the molecule and a plane bisecting the H atoms at either end and is shown in Figure 1 (c). Adsorption on Cu(111) has also been studied using DFT, though during relaxation the C atoms were constrained to be parallel to the surface, so molecular bending could not be reproduced 24 .…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Monolayer and bilayer pentacene on Cu(111)

et al. 2011

View full text Add to dashboard Cite

The morphology and electronic structure of pentacene (Pn) deposited on Cu(111) was studied using scanning tunneling microscopy (STM) and spectroscopy (STS). Deposition of a multilayer followed by annealing to reduce coverage to a monolayer results in the formation of either of two unique phases: a 2D herringbone structure previously unobserved for any linear acene, or a 'randomtiling' structure. Coverage greater than a monolayer promotes the formation of a bilayer phase similar to that observed for Pn/Ag(111). STS shows that the electronic structure of the first layer is strongly modified due to its proximity to the substrate while the second layer exhibits nearly bulk-like electronic structure.

show abstract

Section: Pn Bilayermentioning

confidence: 86%

Section: Pn Bilayermentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Monolayer and bilayer pentacene on Cu(111)

et al. 2011

View full text Add to dashboard Cite

show abstract

“…Pentacene monolayers have been experimentally observed to adsorb parallel to the Ag(111) surface 10,45,46 ; therefore, in this work we considered only planar adsorption for pentacene/Ag(111). We examined eight adsorption sites: four configurations (bridge0, top0, hcp0, and fcc0) in which the molecular long axis is parallel to the larger vector of the surface unit cell and four configurations (bridge60, top60, hcp60, and fcc60) in which the molecular long axis is rotate 60…”

Section: B Pentacene On Ag(111)mentioning

confidence: 99%

The role of the van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surface

Morbec

Kratzer

2017

The Journal of Chemical Physics

View full text Add to dashboard Cite

Using first-principles calculations based on density-functional theory (DFT) we investigated the effects of the van der Waals (vdW) interactions on the structural and electronic properties of anthracene and pentacene adsorbed on the Ag(111) surface. We found that the inclusion of vdW corrections strongly affects the binding of both anthracene/Ag(111) and pentacene/Ag(111), yielding adsorption heights and energies more consistent with the experimental results than standard DFT calculations with generalized gradient approximation (GGA). For anthracene/Ag(111) the effect of the vdW interactions is even more dramatic: we found that "pure" DFT-GGA calculations (without including vdW corrections) result in preference for a tilted configuration, in contrast to experimental observations of flat-lying adsorption; including vdW corrections, on the other hand, alters the binding geometry of anthracene/Ag(111), favoring the flat configuration. The electronic structure obtained using a self-consistent vdW scheme was found to be nearly indistinguishable from the conventional DFT electronic structure once the correct vdW geometry is employed for these physisorbed systems. Moreover, we show that a vdW correction scheme based on a hybrid functional DFT calculation (HSE) results in an improved description of the highest occupied molecular level of the adsorbed molecules.

show abstract

“…The presence of the H atoms at the molecular borders and their morphology reduce the possibility of hybridization with metal states. Different ordered phases are found for Tc and Pn adsorption on noble metals Pn/Au(111) ) (Schroder2003), Pn/Au(110) (Floreano2006, Badvek2008), Pn/Au(111) (Kafer 2007a, Pn/Ag(111), (Danişman 2005, Eremtchenko 2005, Tc/Ag(111) (Langner et al 2005) and in some cases the phase diagram appears complex.…”

Section: A) D)mentioning

confidence: 99%