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LINUX Cluster Project



  • Name: Lehrstuhl für Wissenschaftskommunikation, Arbeitsgruppe Lackinger
  • Address: Museumsinsel 1, 80538 München
  • Project Proposal Date: 2017-05-02 09:44:04


This project aims to simulate structures of strongly bound molecular aggregates by Density Functional Theory using the package Gaussian. Simulated structures serve for gemometrical comparison with experimental results obtained by Scanning Tunneling Microcsopy. In this approach the surface influence is either neglected or mimicked by enforcing planarity of the simulated sturctures. Moreover, bond dissciations energies are obtained from the DFT simualtions in order to semi-quantitatively understand and explain experimental results concerning competition in bond and structure formation. Lastly, the spatial distributions of frontier molecular orbitals are used as the easiest means of understanding intramolecular contrast features of Scanning Tunneling Microscopy images.