publication . Preprint . 2013

First principles study of pentacene on Au(111)

Stokbro, Kurt; Smidstrup, Søren;
Open Access English
  • Published: 05 Aug 2013
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.
arXiv: Condensed Matter::Materials SciencePhysics::Chemical Physics
free text keywords: Condensed Matter - Materials Science
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18 The calculations where performed with Atomistix ToolKit, version ATK-12.8, QuantumWise A/S (2012).

19 Y. Wang and J. Perdew, Phys. Rev. B, 43, 8911 (1991).

20 V. Blum, R. Gehrke, F. Hanke, P. Havu, X. Ren, K. Reuter, and M. Sche er, Computer Phys. Comm., 180, 2175 (2009).

21 S. Schiefer, M. Huth, A. Dobrinevski, and B. Nickel, J. A. Chem. Soc., 129, 10316 (2007).

22 N. E. Gruhn, D. A. da Silva Filho, T. G. Bill, M. Malagoli, V. Coropceanu, A. Kahn, and J.-L. Bredas, J. Am Chem. Soc., 124, 7918 (2002).

23 J. Kohano , Electronic Structure Calculations for Solids and Molecules (Cambridge University Press, 2006).

24 S. Pratontep, F. Nuesch, L. Zuppiroli, and M. Brinkmann, Phys. Rev. B, 72, 085211 (2005).

25 Experimental Pentacene Ionization energy is 6.589 eV.

26 G. Kresse and J. Furthmuller, Phys. Rev. B, 54, 11169 (1996).

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.".

28 J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).

29 N. Koch, A. Volmer, S. Duhm, Y. Sakamoto, and T. Suzuki, Adv. Mater., 19, 112 (2007).

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