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Torsten Houwaart
CoTPP adsorption on coinage metals and comparison of calculated STM images
Torsten Houwaart
For a better understanding of the features of Cobalt-Tetra-Phenyl-Porphyrin (CoTPP) on closed packed substrates such as Cu(111) and Ag(111) that can be seen with high-resolution scanning tunneling microscopy it is important to identify the correct binding site and to calculate the different contributions to the adsorption energy.
In this density functional theory study the essential importance of dispersion correction is portrayed. The predicted adsorption site was analyzed with different geometry optimization simulations with respect to D2 dispersion by Grimme.
For the calculation of STM images with an explicit metalic tip within the Tersoff Hamann approximation an important problem is shown and a possibility to circumvent this problem is discussed.