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O: Fachverband Oberflächenphysik
O 63: Focus Session: Functional Molecules at Surfaces III
O 63.10: Vortrag
Mittwoch, 18. März 2020, 13:00–13:15, TRE Ma
DFTB based computational approach to STM imaging, spectroscopy and manipulation of single molecules — Seddigheh Nikipar1,2, •Dmitry Ryndyk1, Sibylle Gemming2, Francesca Moresco3, Thomas Frauenheim4, and Gianaurelio Cuniberti1 — 1IfWW, TU Dresden — 2HZDR, Dresden — 3cfaed, TU Dresden — 4BCCMS, University of Bremen
We present a new computational approach and open software realization for STM imaging, spectroscopy, and manipulation. The major motivation of the theoretical modeling is to understand the results of surface chemical reactions and nanoscale mechanical motion stimulated and controlled in the STM experiments on single molecules, polymers, and 2D organic materials at finite voltage bias. In our previous work, we showed that this method gives a good agreement between simulated and experimental STM images. Recently we tested it for STM analysis of polymers [1] and nanocarbons [2]. Especially, in the case of strong interactions between adsorbate (molecular motifs) and substrates, the simulated STM images support the experiment to get insight into the structural deformation of molecular motifs due to substrates. We develop our own open-source DFTB+XT package as a core of the TraNaS OpenSuite - integrated open software suite for nanoscale modeling [3], partially based on the DFTB+ [4] source code.
[1] D. Skidin, et al., Nanoscale 10, 17131 (2018).
[2] D. Skidin, et al., Chem. Commun. 55, 4731 (2019).
[3] TraNaS OpenSuite, tranas.org/opensuite, github:tranas-open.
[4] B. Aradi, et al., J. Phys. Chem. A 111, 5678 (2007); dftbplus.org.