Methylbenzenes on graphene

Borck, Øyvind; Schröder, Elsebeth

doi:10.1016/j.susc.2017.06.012

Cited by 17 publications

(9 citation statements)

References 40 publications

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“…50 This is particularly evident for toluene and benzaldehyde where small deviations from the perfect ABtype stacking are dictated by the functional group attached to the ring. The methyl group of toluene is adsorbed at a 'top' position, i.e., on top of a graphene carbon atom, with the edge of the methyl group tripod facing the graphene lattice, in agreement with Borck et al 51 In contrast, the functional aldehyde (CHO) group of benzaldehyde is adsorbed at a hollow position. This is due to the different hybridizations of the carbon atoms in the two functional groups -the carbon atom in the methyl group is sp 3 hybridized, whereas it is sp 2 hybridized in the CHO group.…”

Section: A Ground State Configurationssupporting

confidence: 86%

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Adsorption of common solvent molecules on graphene and MoS2 from first-principles

Patil

Caffrey

2018

The Journal of Chemical Physics

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Solvents are an essential element in the production and processing of two-dimensional (2D) materials. For example, the liquid-phase exfoliation of layered materials requires a solvent to prevent the resulting monolayers from re-aggregating, while solutions of functional atoms and molecules are routinely used to modify the properties of the layers. It is generally assumed that these solvents do not interact strongly with the layer and so their effects can be neglected. Yet experimental evidence has suggested that explicit atomic-scale interactions between the solvent and layered material may play a crucial role in exfoliation and cause unintended electronic changes in the layer. Little is known about the precise nature of the interaction between the solvent molecules and the 2D layer. Here, we use density functional theory calculations to determine the adsorption configuration and binding energy of a variety of common solvent molecules, both polar and non-polar, on two of the most popular 2D materials, namely, graphene and MoS. We show that these molecules are physisorbed on the surface with negligible charge transferred between them. We find that the adsorption strength of the different molecules is independent of the polar nature of the solvent. However, we show that the molecules induce a significant charge rearrangement at the interface after adsorption as a result of polar bonds in the molecule.

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Section: A Ground State Configurationssupporting

confidence: 86%

“…These heights are consistent with physisorption. 45,47,49 The geometrically optimized minimum energy configurations for each of the six solvent molecules adsorbed on graphene are shown in the top panel of Fig. 3.…”

Section: A Ground State Configurationsmentioning

confidence: 99%

Adsorption of common solvent molecules on graphene and MoS2 from first-principles

Patil

Caffrey

2018

The Journal of Chemical Physics

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“…20,24,[81][82][83][84][85][86][87][88][89] The vdW-DFcx version has proven itself useful also in the description of binding and function of layered materials, at surfaces, and of molecules. 71,[90][91][92][93][94][95][96][97][98][99][100][101][102][103][104][105][106][107][108] Our calculations are based on the plane-wave Quantum Espresso package, 73 which already has the consistent exchange vdW-DF-cx version 18 as well as the rigorous spin extension of the vdW-DF method. 16 Core electrons are represented by Troullier-Martins type normal-conserving pseudo potentials using a 80 Ry wavefunction cutoff.…”

Section: Computational Detailsmentioning

confidence: 99%

Signatures of van der Waals binding: A coupling-constant scaling analysis

2018

Self Cite

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The van der Waals (vdW) density functional (vdW-DF) method [ROPP 78, 066501 (2015)] describes dispersion or vdW binding by tracking the effects of an electrodynamic coupling among pairs of electrons and their associated exchange-correlation holes. This is done in a nonlocal-correlation energy term E nl c , which permits density functional theory calculation in the Kohn-Sham scheme. However, to map the nature of vdW forces in a fully interacting materials system, it is necessary to also account for associated kinetic-correlation energy effects. Here, we present a coupling-constant scaling analysis which permits us to compute the kinetic-correlation energy T nl c that is specific to the vdW-DF account of nonlocal correlations. We thus provide a more complete spatially-resolved analysis of the electrodynamical-coupling nature of nonlocal-correlation binding, including vdW attraction, in both covalently and non-covalently bonded systems. We find that kinetic-correlation energy effects play a significant role in the account of vdW or dispersion interactions among molecules. Furthermore, our mapping shows that the total nonlocal-correlation binding is concentrated to pockets in the sparse electron distribution located between the material fragments.

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“…It also works for studies of the role of polycyclic aromatic hydrocarbons in interstellar H 2 formation [130], of electric-field driven reactions [131], and of mechanochemical cocrystal formation [132]. Use of vdW-DF-cx is also helping the understanding of the crossover from physisorption to weak chemisorption in molecular adhesion [11,[133][134][135][136][137][138][139][140][141][142][143][144][145], of catalysis [146][147][148], of hydrogen tunneling [149], of magnetic coupling between adsorbates [150], and of charge transfer and electron transport in and through molecular adsorbates [151][152][153]. It is therefore worth exploring why (spin) vdW-DF-cx works well.…”

Section: Introductionmentioning

confidence: 99%

Friends or strangers? Attempts at reactivating buyer–supplier relationships

Poblete

Bengtson

2020

JBIM

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Purpose The purpose of this paper is to explore an important management aspect of business relationship dynamics, namely, the reactivation process of previously ended buyer–supplier relationships. Design/methodology/approach A processual case study approach focusing on a single in-depth case has been used. The case is based on longitudinal data from a number of sources concerning one reactivation failure. Findings Grounded in previous research and based on this study’s case findings, the authors have designed a model of analysis for relationship reactivation processes. Using the model on this study’s particular case, the authors show how the structural properties of network embeddedness and resource ties worked in favor of the process, whereas the social bonds and the lack of them led to mistrust that disturbed the negotiation and, hence, worked against the reactivation process. Originality/value This study makes a contribution to the field of relationship dynamics by exploring relationship reactivation processes. The designed model shows how reactivation can be understood as an interplay between structural properties and (re)building activities and contributes new knowledge on factors that affect this process.

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Methylbenzenes on graphene

Cited by 17 publications

References 40 publications

Adsorption of common solvent molecules on graphene and MoS2 from first-principles

Adsorption of common solvent molecules on graphene and MoS2 from first-principles

Signatures of van der Waals binding: A coupling-constant scaling analysis

Friends or strangers? Attempts at reactivating buyer–supplier relationships

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