CRC 951/2: Exploring Molecular-Scale Structure Formation of HIOS by All-Atom Molecular Dynamics Computer Simulations (SP A01)


This project explores the molecular scale (0.1-10 nm; 0.001-100 ns) structure formation of HIOS by applying (classical) atomistically resolved molecular dynamics computer simulations of conjugated organic molecules (COMs) on inorganic semiconductor surfaces. The influence of coverage, type, and local polarity of COMs, as well as various surface terminations/defects of the semiconductor surface will be systematically investigated. The results will serve as a guide for structural experiments and ab-initio and mesoscale theories.


Principal Investigators
Dzubiella, Joachim Prof. Dr. (Details) (Theory and Simulation of Many-body Systems)

Participating external organizations

Duration of Project
Start date: 07/2015
End date: 06/2019

Research Areas
Theoretical Condensed Matter Physics

Last updated on 2021-22-07 at 12:07