Interlocking Mechanism between Molecular Gears Attached to Surfaces

Rundong Zhao, Yan Ling Zhao, Fei Qi, Klaus E. Hermann, Rui Qin Zhang, M. A. VAN HOVE*

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

17 Citations (Scopus)
28 Downloads (Pure)


While molecular machines play an increasingly significant role in nanoscience research and applications, there remains a shortage of investigations and understanding of the molecular gear (cogwheel), which is an indispensable and fundamental component to drive a larger correlated molecular machine system. Employing ab initio calculations, we investigate model systems consisting of molecules adsorbed on metal or graphene surfaces, ranging from very simple triple-arm gears such as PF3 and NH3 to larger multiarm gears based on carbon rings. We explore in detail the transmission of slow rotational motion from one gear to the next by these relatively simple molecules, so as to isolate and reveal the mechanisms of the relevant intermolecular interactions. Several characteristics of molecular gears are discussed, in particular the flexibility of the arms and the slipping and skipping between interlocking arms of adjacent gears, which differ from familiar macroscopic rigid gears. The underlying theoretical concepts suggest strongly that other analogous structures may also exhibit similar behavior which may inspire future exploration in designing large correlated molecular machines.

Original languageEnglish
Pages (from-to)3020-3029
Number of pages10
JournalACS Nano
Issue number3
Publication statusPublished - 27 Mar 2018

Scopus Subject Areas

  • Materials Science(all)
  • Engineering(all)
  • Physics and Astronomy(all)


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