Design Principles for Metastable Standing Molecules

H. H. Arefi, D.Corken, F. S.Tautz, R. J. Maurer, C. Wagner, J. Phys. Chem. C 126, 6880-6891 (2022)

"Here, we use density functional theory to study 3,4,9,10-perylene-tetracarboxylic dianhydride (PTCDA) standing on the Ag(111) surface as well as on the tip of a scanning probe microscope. We cast our results into a simple set of design principles for such metastable structures, the validity of which we subsequently demonstrate in two computational case studies. Our work proves the capabilities of computational nanostructure design in the field of metastable molecular structures and offers the intuition needed to fabricate new devices without tedious trial and error."

The stabilization potential of a standing molecule

Marvin Knol, Hadi H. Arefi, Daniel Corken, James Gardner, F. Stefan Tautz, Reinhard J. Maurer, and Christian Wagner, Science Advances 7, eabj9751 (2021)

"Here, we combine scanning probe experiments with ab initio potential energy calculations to investigate the thermal stability of a prototypical standing molecule. We reveal its generic stabilization mechanism, a fine balance between covalent and van der Waals interactions including the latter's long-range screening by many-body effects, and find a remarkable agreement between measured and calculated stabilizing potentials."

Warwick University Press Release

Many Body Dispersion Effects in the Binding of Adsorbates on Metal Surfaces

R. J. Maurer, V. Ruiz, A. Tkatchenko, J. Chem. Phys., 143, 102808 (2015)

We study the effect of many body dispersion on the geometry and energetics of atoms, molecules and nanostructures adsorbed to a metal surface and find a ubiquitous importance of many body effects to correctly describe adsorbates.