Tuesday, August 6, 2013

1308.0969 (Kurt Stokbro et al.)

First principles study of pentacene on Au(111)    [PDF]

Kurt Stokbro, Søren Smidstrup
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.
View original: http://arxiv.org/abs/1308.0969

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