Dresden 2014 – scientific programme

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O: Fachverband Oberflächenphysik

O 85: Molecular Simulations

O 85.4: Talk

Thursday, April 3, 2014, 18:30–18:45, WIL B321

Simulating the non-equilibrium growth of complex molecules: the influence of anisotropy — •Nicola Kleppmann and Sabine H. L. Klapp — Institut für Theoretische Physik, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin, Germany

In the last decade complex organic molecules have become of increasing importance. Their large charge carrier densities and tuneable resonance energies make them ideal candidates for applications in semiconductor devices. However the efficiency of such devices strongly depends on the structure formed by the adsorbed molecules, which depends on a complex interplay of growth conditions and molecular properties.

Recent ab initio calculations and experiments [1] inspire us to examine the growth of sexiphenyl (6P) on ZnO(10-10) as a model system to understand the influence of molecular anisotropy on structure formation during growth. We use kinetic Monte Carlo simulations to examine the real-space surface and single-particle dynamics as a function of time. The interaction hamiltonian of 6P molecules is modelled using a Gay-Berne potential and a linear quadrupole interaction term with additional substrate influence. Thus, we examine the influence of the molecular anisotropy on growth and on the self-assembled structures formed during growth, based on our previous studies of C60 epitaxy [2]. This system has macroscopic structures characterized by morphological quantities such as island density and layer coverage, but also microscopic ordering of molecules within the islands.

[1] F. Della Sala et al., PRL 107, 146401 (2011)

[2] S. Bommel, N. Kleppmann et al., submitted to PRL