First principles study of pentacene on Au(111)

TL;DR

This study uses density functional theory to identify low-strain, energetically favorable structures of pentacene on Au(111), aligning well with experimental data on geometry and workfunction.

Contribution

It introduces a strain-matching approach to determine stable pentacene overlayer structures on Au(111), improving upon previous models.

Findings

Lower energy structures than previous models

Excellent agreement with experimental geometry

Consistent workfunction results

Abstract

We investigate the atomic and electronic structure of a single layer of pentacene on the Au(111) surface using density functional theory. To find the candidate structures we strain match the pentacene crystal geometry with the Au(111) surface, in this way we find pentacene overlayer structures with a low strain. We show that the geometries obtained with this approach has lower energy than previous proposed surface geometries of pentacene on Au(111). We also show that the geometry and workfunction of the obtained structures are in excellent agreement with experimental data.