ArticleBeilstein journal of nanotechnology2013
Influence of the solvent on the stability of bis(terpyridine) structures on graphite.
Article in Beilstein journal of nanotechnology, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Computational studies on the molecular insights of aptamer induced poly(N-isopropylacrylamide)-graft-graphene oxide for on/off- switchable whole-cell cancer diagnostics.Scientific reports · 2019Article
- Role of solvents in the electronic transport properties of single-molecule junctions.Beilstein journal of nanotechnology · 2016Article
- A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers.Proceedings of the National Academy of Sciences of the United States of America · 2015Article
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2 authors.
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Abstract
The 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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