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O: Fachverband Oberflächenphysik

O 86: Nanostructure at Surfaces: Molecular Assembly

O 86.8: Vortrag

Donnerstag, 19. März 2015, 17:00–17:15, HE 101

Structure formation of lipophilic molecules on surfaces in a non-equilibrium setting: A computational study — •Pritam Kumar Jana and Andreas Heuer — Institute for physical chemistry, University of Muenster, Germnay

Recently, the group of Prof. Chi (Muenster) has observed that N9-substituted adenine derivative in solution form two different type of structures (intercalation vs. stripes patterns) on the surface[1]. Extending that study to deposition experiments, information about the impact of deposition rate and substrate temperature on structure formation has been obtained [2]. It has been observed that higher deposition rates and lower substrate temperatures prefer to stabilize the intercalated structure. We present kinetic Monte Carlo simulations where the molecules are represented as model chains with one head-type and a few tail-type monomers. The key interaction properties, i.e., the formation of hydrogen bonds (intercalated structure) and pi-pi interactions (stripe interaction) among the adenine molecules, respectively, and the van der Waals chain-chain interactions, are reflected in this model, based on DFT-based parameters. The quality of structure formation in dependence on deposition rate and substrate temperature as well as the relative fraction of both phases is analysed and compared with experimental data. Good qualitative agreement is achieved.

[1] Mu et al. Langmuir, 29, 10737, 2013

[2] Wang et al. Chem. Comm., 50, 9192, 2014