Hauschild<i>et al.</i>Reply:

Hauschild, A.; Karki, Khadga Jung; Cowie, Bruce C. C.; Rohlfing, Michael; Tautz, F. Stefan; Sokołowski, M.

doi:10.1103/physrevlett.95.209602

Cited by 127 publications

(202 citation statements)

References 2 publications

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“…Note that although the coverage of the two (three) DIP films prepared on each substrate was not identical, we did not observe a significantly coverage-dependent bonding distance d H . Comparing these results with the bonding distances of PTCDA on the same metal surfaces, i.e., d H = 2.66Å on Cu(111), 16 d H = 2.86Å on Ag(111), 15,16 , and d H = 3.27Å on Au(111), 17 we see that the bonding distances follow the same order, i.e., d H …”

Section: A Experimental Resultsmentioning

confidence: 60%

“…[12][13][14] With respect to its chemical structure, DIP is a relatively simple, planar hydrocarbon without heteroatoms. In contrast to the intensely studied perylene derivative [15][16][17][18][19][20] 3,4,9,10-perylene tetracarboxylic dianhydrid (PTCDA, C 32 H 8 O 6 ) with its four keto groups, the DIP-substrate interaction is not complicated by polar side groups, and the influence of intermolecular interactions is expected to be smaller than for PTCDA. 21 Here, we present a systematic study with high-precision experimental data and state-of-the-art calculations of DIP adsorbed on Cu(111), Ag(111), and Au(111).…”

Section: Introductionmentioning

confidence: 99%

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Exploring the bonding of large hydrocarbons on noble metals: Diindoperylene on Cu(111), Ag(111), and Au(111)

et al. 2013

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We present a benchmark study for the adsorption of a large π -conjugated organic molecule on different noble metal surfaces, which is based on x-ray standing wave (XSW) measurements and density functional theory calculations with van der Waals (vdW) interactions. The bonding distances of diindenoperylene on Cu(111), Ag(111), and Au (111) surfaces (2.51, 3.01, and 3.10Å, respectively) determined with the normal-incidence XSW technique are compared with calculations. Excellent agreement with the experimental data, i.e., deviations less than 0.1Å, is achieved using the Perdew-Burke-Ernzerhof (PBE) functional with vdW interactions that include the collective response of substrate electrons (the PBE + vdW surf method). It is noteworthy that the calculations show that the vdW contribution to the adsorption energy increases in the order Au(111) < Ag(111) < Cu(111).

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Section: A Experimental Resultsmentioning

confidence: 60%

Section: Introductionmentioning

confidence: 99%

Exploring the bonding of large hydrocarbons on noble metals: Diindoperylene on Cu(111), Ag(111), and Au(111)

et al. 2013

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“…Similar problems seem to arise in the calculation of adsorption geometries and bond properties, as indicated by a controversy about DFT calculations on PTCDA/Ag(111). [32][33][34] More successful was the recent application of a wave function based ab initio approach to benzene adsorbed on Cu(111). 35 In these calculations, London dispersion forces were considered explicitly on the level of Møller-Plesset perturbation theory (MP2), which led to remarkable accuracy of the adsorption energy and other quantities.…”

Section: Discussionmentioning

confidence: 99%

Heat of Adsorption of Naphthalene on Pt(111) Measured by Adsorption Calorimetry

et al. 2006

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The heat of adsorption of naphthalene on Pt(111) at 300 K was measured with single-crystal adsorption calorimetry. The heat of adsorption on the ideal, defect-free surface is estimated to be (300 -34Θ -199Θ 2 ) kJ/mol. From this, a C-Pt bond energy for aromatic hydrocarbons on Pt(111) of ∼30 kJ/mol is estimated, consistent with earlier results for benzene on Pt(111). There is higher heat of adsorption at very low coverage, attributed to step sites where the adsorption heat is g330 kJ/mol. Saturation coverage, Θ ) 1 ML, corresponds to 1.55 × 10 14 molecules/cm 2 . Sticking probability measurements of naphthalene on Pt (111) give a high initial value of 1.0 and a Kisliuk-type coverage dependence that implies precursor-mediated sticking. The ratio of the hopping rate to the desorption rate of this precursor is ∼51. Naphthalene adsorbs transiently on top of chemisorbed naphthalene molecules with a heat of adsorption of 83-87 kJ/mol.

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“…PBE+vdW surf calculations, on the other hand, predicted flat geometry (see Fig. 2) with adsorption energy of −1.380 eV (see Table I), more than 1.3 eV stronger than that predicted by PBE calculations, and adsorption height of 3.015Å, significantly smaller than the adsorption height obtained without including vdW corrections (4.432Å) and in the range of typical moleculesubstrate distances for aromatic molecules on metals (2.8-3.2Å) 34,35 . The adsorption height d is calculated as the vertical distance between the molecule's center of mass and the average positions of the Ag atoms in the uppermost layer.…”

Section: A Anthracene On Ag(111)mentioning

confidence: 94%

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

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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.

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Hauschildet al.Reply:

Cited by 127 publications

References 2 publications

Exploring the bonding of large hydrocarbons on noble metals: Diindoperylene on Cu(111), Ag(111), and Au(111)

Exploring the bonding of large hydrocarbons on noble metals: Diindoperylene on Cu(111), Ag(111), and Au(111)

Heat of Adsorption of Naphthalene on Pt(111) Measured by Adsorption Calorimetry

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

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