2017
DOI: 10.1103/physrevmaterials.1.026003
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Electronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions

Abstract: Electronic charge rearrangements at interfaces between organic molecules and solid surfaces play a key role in a wide range of applications in catalysis, light-emitting diodes, single-molecule junctions, molecular sensors and switches, and photovoltaics. It is common to utilize electrostatics and Pauli pushback to control the interface electronic properties, while the ubiquitous van der Waals (vdW) interactions are often considered to have a negligible direct contribution (beyond the obvious structural relaxat… Show more

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Cited by 20 publications
(24 citation statements)
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“…96 It is well-known that the change in the work function, Df, of the bare metal substrate, due to molecular adsorption reects the change in the surface potential through the formation of interface dipoles (IDs) composed of the bond dipole, m bond , resulting from charge redistribution induced by electronic interactions between molecular adsorbates and metal substrates, and intrinsic molecular dipoles of the SAM molecules projected along surface normal, m mol . 13,44,[97][98][99] Therefore, the molecules, once adsorbed on the metal surface, induce a change in work function of metal surface Df which can be expressed as:…”
Section: Work Functionmentioning
confidence: 99%
“…96 It is well-known that the change in the work function, Df, of the bare metal substrate, due to molecular adsorption reects the change in the surface potential through the formation of interface dipoles (IDs) composed of the bond dipole, m bond , resulting from charge redistribution induced by electronic interactions between molecular adsorbates and metal substrates, and intrinsic molecular dipoles of the SAM molecules projected along surface normal, m mol . 13,44,[97][98][99] Therefore, the molecules, once adsorbed on the metal surface, induce a change in work function of metal surface Df which can be expressed as:…”
Section: Work Functionmentioning
confidence: 99%
“…This indicates that both static and dynamic intermolecular interactions must be treated on an equal footing, and that the QDO model 23 26 provides an adequate approach that includes proper coupling between electrostatics, polarization, and dispersion for systems in isolation or subject to external fields. As vdW dispersion interactions can also have a direct effect on the electron charge distribution in large molecules and materials 63 , 64 , we emphasize the need to treat classical electrostatics and quantum vdW interactions in a unified and self-consistent manner. Only such advanced methods will ultimately allow to achieve predictive power in atomistic modeling of complex molecular materials.…”
Section: Discussionmentioning
confidence: 99%
“…On the other hand, the effect of vdW interactions in the wavefunction or related quantities has been less discussed in the literature. [13][14][15][16] This knowledge could shed some light in the design of computational approaches including vdW interactions and provide further tests to calibrate electronic structure theory methods.…”
Section: -12mentioning
confidence: 94%
“…On the other hand, the effect of vdW interactions in the wavefunction or related quantities has been less discussed in the literature. [13][14][15][16] This knowledge could shed some light in the design of computational approaches including vdW interactions and provide further tests to calibrate electronic structure theory methods.In this letter we use perturbation theory to find the leading term in the expansion of the intracule pair density in terms of R, the interatomic distance. Our results reveal a universal 1/R 3 dependency that is corroborated by numerical calculations in H 2 and He 2 molecules.…”
mentioning
confidence: 94%