Adsorption of Supramolecular Building Blocks on Graphite: A Force Field and Density Functional Theory Study

Künzel, Daniela; Tonigold, Katrin; Kučera, Jan; Roos, Michael; Hoster, Harry E.; Behm, R. Jürgen; Groß, Axel

doi:10.1002/cphc.201100240

Cited by 12 publications

(17 citation statements)

References 29 publications

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“…This confirms the already mentioned flattening effect of a growing chain length also found in DFT calculations for other large oligomers [27,31]. It also agrees with the results of Azumi et al [40], who found a planar structure for the crystalline penta- and heptamer by X-ray diffraction.…”

Section: Resultssupporting

confidence: 92%

“…Exchange and correlation effects were treated in the generalized gradient approximation (GGA) by using the Perdew–Becke–Ernzerhof (PBE) functional [26], which gives a reliable description of intramolecular properties [27–28]. Dispersion corrections [29] are not necessary since we are not concerned with intermolecular interaction or adsorption of the aromatic molecules [30–31]. The ionic cores were represented by projector augmented wave (PAW) potentials [32] as constructed by Kresse and Joubert [33].…”

Section: Methodsmentioning

confidence: 99%

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Structural and electronic properties of oligo- and polythiophenes modified by substituents

Rittmeyer

Groß²

2012

Beilstein J. Nanotechnol.

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SummaryThe electronic and structural properties of oligo- and polythiophenes that can be used as building blocks for molecular electronic devices have been studied by using periodic density functional theory calculations. We have in particular focused on the effect of substituents on the electronic structure of thiophenes. Whereas singly bonded substituents, such as methyl, amino or nitro groups, change the electronic properties of thiophene monomers and dimers, they hardly influence the band gap of polythiophene. In contrast, phenyl-substituted polythiophenes as well as vinyl-bridged polythiophene derivatives exhibit drastically modified band gaps. These effects cannot be explained by simple electron removal or addition, as calculations for charged polythiophenes demonstrate.

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Section: Resultssupporting

confidence: 92%

Section: Methodsmentioning

confidence: 99%

Structural and electronic properties of oligo- and polythiophenes modified by substituents

Rittmeyer

Groß²

2012

Beilstein J. Nanotechnol.

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“…They are known to adsorb in a flat configuration on various surfaces and to form self-organized ordered surface structures. In previous publications, we were able to show that combined DFT and force-field simulations can help to explain experimental observations in the adsorption behavior of BTPs on graphite [11–12]. One example is the observation of blurred STM images of phthalocyanine molecules adsorbed as guest molecules in a BTP host network, which is due to the fact that rotations of the host molecules are hardly hindered by barriers [6,11].…”

Section: Introductionmentioning

confidence: 95%

Influence of the solvent on the stability of bis(terpyridine) structures on graphite

Künzel

Groß

2013

Beilstein J. Nanotechnol.

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SummaryThe effect of solvation on the adsorption of organic molecules on graphite at room temperature has been addressed with force-field molecular dynamics simulations. As a model system, the solvation of a bis(terpyridine) isomer in water and 1,2,4-trichlorobenzene was studied with an explicit solvation model. The inclusion of solvation has a noticeable effect on adsorption energies. Although the results of the various considered force fields differ quite significantly, they all agree that the adsorption of BTP from the TCB solvent is almost thermoneutral. The substrate simply acts as a template to allow a planar arrangement of the network, which is stabilized by the intermolecular interaction. Using an atomic thermodynamics approach, the order of the stability of various network structures as a function of the chemical potential is derived yielding a sequence in agreement with the experiment.

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“…Such popular semiempirical correction schemes have proven to yield satisfactory results for systems involving classical organic molecules [25][26][27][28][29][30][31][32][33] and adsorption phenomena on graphite surfaces. [34,35] In particular, due to their computationally efficiency, they represent an appealing alternative to the more laborious vdW-DF and have been successfully applied to larger systems. [35] Although details of the application of DFT-D methods to metallic surfaces are still debated, [32,33] promising results have been obtained for such systems as well, if certain approximations for screening effects of the conducting surface are included.…”

mentioning

confidence: 99%

“…[34,35] In particular, due to their computationally efficiency, they represent an appealing alternative to the more laborious vdW-DF and have been successfully applied to larger systems. [35] Although details of the application of DFT-D methods to metallic surfaces are still debated, [32,33] promising results have been obtained for such systems as well, if certain approximations for screening effects of the conducting surface are included. [36][37][38][39] Hence, there is a need to assess the accuracy and reliability of the DFT-D approach for the description of the water-metal interface.…”

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confidence: 99%

Dispersive interactions in water bilayers at metallic surfaces: A comparison of the PBE and RPBE functional including semiempirical dispersion corrections

2012

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The accuracy and reliability of the density functional theory (DFT)-D approach to account for dispersion effects in first-principles studies of water-metal interfaces has been addressed by studying several water-metal systems. In addition to performing periodic DFT calculations for semi-infinite substrates using the popular PBE and RPBE functionals, the water dimer and water-metal atom systems have also been treated by coupled-cluster calculations. We show that indeed semiempirical dispersion correction schemes can be used to yield thermodynamically stable water bilayers at surfaces. However, the actual density functional needs to be chosen carefully. Whereas the dispersion-corrected RPBE functional yields a good description of both the water-water and the water-metal interaction, the dispersion-corrected PBE functional overestimates the energies of both systems. In contrast thereto, the adsorption distances predicted by the PBE functional is hardly changed due to the additional dispersion interaction, explaining the good performance of previous DFT-PBE studies of water-metal systems.

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Adsorption of Supramolecular Building Blocks on Graphite: A Force Field and Density Functional Theory Study

Cited by 12 publications

References 29 publications

Structural and electronic properties of oligo- and polythiophenes modified by substituents

Structural and electronic properties of oligo- and polythiophenes modified by substituents

Influence of the solvent on the stability of bis(terpyridine) structures on graphite

Dispersive interactions in water bilayers at metallic surfaces: A comparison of the PBE and RPBE functional including semiempirical dispersion corrections

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