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Updated: Aug 7, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Tailoring the mobility of a 3D molecule adsorbed on a metal surface
Abstract:
Because of its tetrahedral structure, spirobifluorene is an innovative molecule for molecular mechanics studies by means of scanning tunneling microscopy. On Cu(100), it was observed only anchored at defects because of its mobility at room temperature. To frustrate its diffusion, it was functionalized with phenyl and thiophene groups. Tetraphenylspirobifluorene is also mobile on Cu(100), whereas tetrathienylspirobifluorene is fixed in the middle of the terraces. This very different behavior is an original and unexpected result because both benzene and thiophene are reported to be weakly bound to Cu(100) with almost the same adsorption energy.

