<b>Aromaticity.</b> Von <i>P. J. Garratt</i>, McGraw‐Hill Book Comp., London 1971. 1. Aufl., VIII, 184 s., zahlr. Abb., geb. £ 3.40.

Grimme, Wolfram

doi:10.1002/ange.19730850513

Cited by 10 publications

(12 citation statements)

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“…For assessing the role of Van der Waals interactions, the calculations are performed using the optPBE functional and the comparisons are made with the PBE [38] and the semiempirical Grimme D2 [39,40] method for the bulk Ag, see supporting information Table S1. The convergence of the bulk parameters with respect to the k-points set is also reported in supporting information, Table S2.…”

Section: Methods and Modelsmentioning

confidence: 99%

Butanethiol adsorption and dissociation on Ag (111): A periodic DFT study

Piquemal

Richardi

et al. 2016

Surface Science

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International audienceThe molecular and dissociative adsorption of butanethiol (C4H9SH) on regular Ag (111) surfaces has been studied by means of periodic ab initio density functional techniques. In molecular form, butanethiol is bound to the surface only by weak polarization-induced forces with the C–S axis tilted by 38° relative to the normal surface. The S atom occupies a position between a hollow fcc and a bridge site. In the dissociative adsorption process, the S–H bond breaks leading to butanethiolate. The S atom of the thiolate also occupies a threefold position, slightly displaced to a hollow fcc site compared to the thiol adsorption case. The C–S axis of the thiolate is tilted by about 37°. The calculated adsorption energies show that the butanethiol and butanethiolate have similar adsorption ability. The computed reaction pathway for the S–H dissociation gives an activation energy of 0.98 eV indicating that the thiolate formation from thiol, although not spontaneous at room temperature, might be feasible on silver surfaces. The dissociation process induces both adsorbate and surface polarization with a significant charge transfer from the substrate to the adsorbate

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Section: Methods and Modelsmentioning

confidence: 99%

Butanethiol adsorption and dissociation on Ag (111): A periodic DFT study

Piquemal

Richardi

et al. 2016

Surface Science

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“…Periodic DFT calculations were conducted by applying ultrasoft‐type pseudopotentials . We have adopted the generalised gradient approximation (GGA) within the Perdew–Burke–Ernzerhof (PBE) exchange‐correlation functional with Grimme's correction (D2) for dispersion . For comparison, we also used the optB86b‐vdW functional, where the van der Waals (vdW) terms are implicit in the functional.…”

Section: Methodsmentioning

confidence: 99%

Band Gap Tuning in Composites of Polypyrrole Derivatives and C₆₀Pd₃ Polymer as Models for p–n Junction: A First Principle Computational Study

Goclon

Winkler

2018

ChemistrySelect

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In this work, the electronic properties of a substituted polypyrrole (PPy−R) deposited on a palladium–fullerene polymer (C60Pd2(‐2Pd)) were obtained by first principles DFT+vdW calculations. By introducing both electron‐withdrawing (COOH) and electron‐donating (NH2) substituents into the polypyrrole chain, we modulated the HOMO and LUMO levels of PPy−R/C60Pd2(‐2Pd). Furthermore, we also determined the influence of the second COOH group in each pyrrole ring and the CH3 group linked to the nitrogen atom on the electronic properties. The calculated data show that the type of substituent, as well as the termination of the palladium–fullerene polymer, strongly influences the band gap. The general picture of the mixed systems reveals that the HOMO corresponds to that of PPy/PPy−R and the LUMO corresponds to that of C60Pd2(‐2Pd). For isolated PPy−R, the substituent strongly influences the relative position of the HOMO and LUMO levels toward the vacuum level, and, based on this fact, we can easily tune the band gap of the mixed systems. For the sake of completeness, all configurations, as well as the corresponding total binding energies, were carefully analysed and compared. The adsorption of PPy(‐R) on the Pd‐terminated C60Pd2 led to the formation of surface Py⋅⋅⋅Pd complexes that have higher binding energies than in the case of the C60‐terminated polymer. Furthermore, composites with two PPy chains on C60Pd2 (‐2Pd) were also studied.

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“…However, previous theoretical works have no attempt to trace such interaction. Therefore, this paper employed density functional theory (DFT) with the approach of Grimme to describe the vdW interaction to study structural and electronic properties of Sb 2 Te 3 under high pressure in order to confirm the possibility of IPT in Sb 2 Te 3 and find out whether such IPT is related with an ETT.…”

Section: Introductionmentioning

confidence: 99%

First principles study of isostructural phase transition in Sb₂Te₃ under high pressure

Zhao

Wang

Sui

et al. 2015

Physica Rapid Research Ltrs

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The structural properties, electronic band structure and Bader charge of Sb2Te3 under hydrostatic pressure were simulated using density functional theory in order to study isostructural phase transitions (IPT) in Sb2Te3. The theoretical results showed that the axial ratio c /a did not exhibit any anomaly below 6 GPa. The variations of bond lengths were discontinuous at 2.5 GPa, which suggested considerable changes in interatomic interactions and provided sound support to the IPT. The effective charges of Sb and Te atoms showed significant discontinuous variations at 2.5 GPa, which revealed a strong redistribution of the electronic charge density and considerably changed interactions among bonding atoms. Thus, the IPT is originated from the considerable variation in the electronic charge density. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)

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Aromaticity. Von P. J. Garratt, McGraw‐Hill Book Comp., London 1971. 1. Aufl., VIII, 184 s., zahlr. Abb., geb. £ 3.40.

Abstract: Benutzcr diese Miihe, so muD er sich oft fragen, warum kommentar-und referenzlos geandert wurde. Ohne diesen sehr bedauerlichen Mangel ware das sonst niitzliche Buch noch empfehlenswerter.

Cited by 10 publications

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Butanethiol adsorption and dissociation on Ag (111): A periodic DFT study

Butanethiol adsorption and dissociation on Ag (111): A periodic DFT study

Band Gap Tuning in Composites of Polypyrrole Derivatives and C₆₀Pd₃ Polymer as Models for p–n Junction: A First Principle Computational Study

First principles study of isostructural phase transition in Sb₂Te₃ under high pressure

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Aromaticity. Von P. J. Garratt, McGraw‐Hill Book Comp., London 1971. 1. Aufl., VIII, 184 s., zahlr. Abb., geb. £ 3.40.

Abstract: Benutzcr diese Miihe, so muD er sich oft fragen, warum kommentar-und referenzlos geandert wurde. Ohne diesen sehr bedauerlichen Mangel ware das sonst niitzliche Buch noch empfehlenswerter.

Cited by 10 publications

References 0 publications

Butanethiol adsorption and dissociation on Ag (111): A periodic DFT study

Butanethiol adsorption and dissociation on Ag (111): A periodic DFT study

Band Gap Tuning in Composites of Polypyrrole Derivatives and C60Pd3 Polymer as Models for p–n Junction: A First Principle Computational Study

First principles study of isostructural phase transition in Sb2Te3 under high pressure

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Product

Resources

About

Band Gap Tuning in Composites of Polypyrrole Derivatives and C₆₀Pd₃ Polymer as Models for p–n Junction: A First Principle Computational Study

First principles study of isostructural phase transition in Sb₂Te₃ under high pressure