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cond-mat.mtrl-sci2013★ 2 cited
First principles study of pentacene on Au(111)
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…
cond-mat.mtrl-sci2013
Electron transport across a metal-organic interface
Kurt Stokbro, Søren Smidstrup
We simulate the electron transport across the Au(111)-pentacene interface using non-equilibrium Green's functions and density-functional theory (NEGF-DFT), and calculate the bias-d…