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 pentac... View more
18 The calculations where performed with Atomistix ToolKit, version ATK-12.8, QuantumWise A/S (2012). http://quantumwise.com/documents/manuals.
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27 Fig. 2 of Li et. al.2 shows the total energy as function of distance and the total energy is lowest at z 3:3 A while the authors report z = 3:13 A. To address this discrepancy, the authors put the following comment: \We note that the extreme atness of the potential energy surface in the range z 3:1 3:5 A does not allow for a very accurate determination of the optimal z distance.".