English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Accurate modeling of electronic and structural properties of organicmolecule-metal interfaces are challenging problems because of the complicatedelectronic distribution of molecule and screening of charges at the metallicsurface. This is also the reason why the organic/inorganic system can beengineered for several applications by fine-tuning the metallic work function.Here, we use density-functional theory (DFT) calculations with different levelof functional approximations for a systematic study of thiophene interactingwith Copper surfaces. In particular, we considered adsorbed structures with thethiophene molecule seated on the top site, with the S atom of the moleculelocated on the top of a Cu atom. In this work, we find that the weakchemisorption hypothesis of thiophene binding on the copper surface is welljustified by the two meta-GGAs-based approximations, SCAN and SCAN+rVV10.PBE-GGA and TM meta-GGA describe it as a physisorption phenomenon bysignificantly underestimating the adsorption energies. Calculated adsorptionenergy curves reveal that non-local dispersion interaction between the moleculeand metallic surface predominantly controls the bonding mechanism and thus,modifies the copper's work function. Our results imply that semi-localfunctionals without any kind of van der Waals (vdW) correction can oftenmisinterpret this as physisorption, while, a fortuitous error cancellation cangive a right description of this adsorption picture for a wrong reason as inthe case of SCAN. The calculated density of states of the adsorbed moleculeshows that the long-range vdW correction of SCAN+rVV10 causes more than enoughhybridization between the \textit{p} orbitals of S atom and the copper\textit{d}-bands and therefore overestimates the adsorption energies by anaverage of 16\%.

Revealing the role of van der Waals interactions in thiophene adsorption on copper surfaces