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Related Experiment Video

Updated: May 11, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Atomic scale friction of molecular adsorbates during diffusion.

B A J Lechner¹, A S de Wijn, H Hedgeland

¹Cavendish Laboratory, University of Cambridge, JJ Thomson Avenue, Cambridge CB3 0HE, United Kingdom. bajl2@cam.ac.uk

The Journal of Chemical Physics

|May 24, 2013

Summary

Molecular adsorbates show higher friction than atoms. This study reveals internal rotation modes are the primary cause of increased friction during surface diffusion.

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Last Updated: May 11, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Atomic Force Microscopy Cantilever-Based Nanoindentation: Mechanical Property Measurements at the Nanoscale in Air and Fluid

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Published on: December 2, 2022

Area of Science:

Surface science
Physical chemistry
Materials science

Background:

Molecular adsorbates often display higher friction coefficients than atomic species.
The microscopic origins of this enhanced friction remain poorly understood.

Purpose of the Study:

To investigate the microscopic origins of friction for molecular adsorbates during surface diffusion.
To compare experimental friction measurements with molecular dynamics simulations.

Main Methods:

Helium spin-echo (HSE) measurements were performed on five-membered aromatic molecules (cyclopentadienyl, pyrrole, thiophene) adsorbed on a copper(111) surface.
Molecular dynamics (MD) simulations were conducted for the same systems to complement experimental data.

Main Results:

All studied molecular adsorbates exhibited friction coefficients greater than 2 ps(-1), irrespective of their chemical interactions or bonding geometry.
Both internal and external degrees of freedom were identified as significant factors contributing to adsorbate friction.
Rotational modes were found to be the dominant contributors to the total measured friction coefficient.

Conclusions:

The increased friction of molecular adsorbates is significantly influenced by their internal and external degrees of freedom.
Molecular rotation plays a crucial role in the friction experienced by adsorbates on surfaces.