Authors

J. Matos; T. Rojas; H. Yildirim;A. Kara

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Abbreviated Journal Title

J. Chem. Phys.

Keywords

DER-WAALS INTERACTIONS; THIN-FILM TRANSISTORS; TOTAL-ENERGY; CALCULATIONS; AUGMENTED-WAVE METHOD; ALPHA-SEXITHIENYL; BASIS-SET; INTERFACES; LAYER; POLYTHIOPHENES; BIOSENSOR; Physics, Atomic, Molecular & Chemical

Abstract

The adsorption characteristics of the sexithiophene (6T) molecule on Ag(110) are studied using density functional theory with the inclusion of van der Waals (vdW) interactions. The stable adsorption configurations on 6T on Ag(110) as well as the nature of bonding the Ag substrate are evaluated. We also assess the performance of the vdW-DF method in describing the adsorption, energetics, heights, as well as the interface characteristics with the Ag(110) surface. We find two lowest adsorption energy configurations, at which the 6T molecule aligns with its molecular long axis parallel and perpendicular to the [001] direction, to be energetically close to each other, suggesting that they may coexist. Our findings indicate a significant increase in the 6T adsorption energies upon the inclusion of vdW interactions with the highest increase obtained using the opt-type functionals, in particular with the optB86b-vdW functional. The revPBE-vdW and rPW86-vdW2 functionals lead to less enhancement in adsorption energies that is attributed to the strong repulsive nature of these functionals, in agreement with earlier predictions. Upon adsorption of the 6T molecule, the changes in the atomic and electronic structures of the 6T molecule and Ag surface are found to be negligible; there is no charge transfer, and no interface state is observed. The work function is reduced upon adsorption with the largest change is similar to 0.6 eV obtained using the optB88-vdW functional. The results are in good agreement with the available experimental observations of the adsorption configurations and the work function changes. Based on our results, we conclude that the nature of bonding for 6T on Ag(110) can be classified as strong physisorption.

Journal Title

Journal of Chemical Physics

Volume

140

Issue/Number

14

Publication Date

1-1-2014

Document Type

Article

Language

English

First Page

8

WOS Identifier

WOS:000334836600029

ISSN

0021-9606

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