Vapour deposition of molecules on pre-structured substrates - from microscopic to mesoscopic models (B12)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2012 to 2017
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 49579428

In project B12 microscopic kinetic Monte-Carlo and mesoscopic continuum thin film models are combined via a microscopic Density Functional Theory in order to understand crucial aspects of the deposition process of organic molecules onto pre-patterned substrates. This technique will allow us to match the microscopic non-equilibrium features on the mesoscopic scale. For this purpose specific parameter passing methods are employed. Furthermore, explicit Molecular Dynamics simulations will provide a closer view on the cluster formation for one of the key organic molecules used experimentally.

• DFG Programme: CRC/Transregios
• Subproject of: TRR 61: Multilevel Molecular Assemblies: Structure, Dynamics and Functions
• Applicant Institution: Universität Münster
• Project Heads: Professorin Dr. Svetlana Gurevich; Professor Dr. Andreas Heuer; Professor Dr. Uwe Thiele