Charge-Population Based Dispersion Interactions for Molecules and Materials



DFTB+MBD

Charge-Population Based Dispersion Interactions for Molecules and Materials

Martin Stöhr, Georg S. Michelitsch, John C. Tully, Karsten Reuter, Reinhard J. Maurer, J. Chem. Phys., 144, 151101, (2016)

 A simple correlation between atomic polarizability and hybridization enables us to couple semi-empirical electronic structure methods with electron density-derived dispersion correction methods.  

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Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111)

 



BPA on Ag(111)

Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111)

Julian A. Lloyd, Anthoula C. Papageorgiou, Sybille Fischer, Seung Cheol Oh, Özge Saglam, Katharina Diller, David A. Duncan, Francesco Allegretti, Florian Klappenberger, Martin Stöhr, Reinhard J. Maurer, Karsten Reuter, Joachim Reichert, Johannes V. Barth, Nano Lett., 16, 1884-1889 (2016)

A combination of STM, XPS, NEXAFS experiments, Density Functional Theory and Density Functional Tight-Binding simulations reveals interesting thermally-induced confined dynamics of adsorbates.  

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Thiolate-Bonded Self-Assembled Monolayers on Ni(111): Bonding Strength, Structure and Stability



MBD eigenmodes for Graphene

Thiolate-Bonded Self-Assembled Monolayers on Ni(111): Bonding Strength, Structure and Stability

F. Blobner, P. N. Abufager, R. Han, J. Bauer, D. A. Duncan, R. J. Maurer, K. Reuter, P. Feulner, F. Allegretti, J. Phys. Chem. C., 119, 15455-15468 (2015)

Using X-ray Photoelectron Spectroscopy, NEXAFS and Density Functional Theory we identify the insufficient stability of halogenated self-assembled monolayers on a Ni(111) surface 

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