hide
Free keywords:
Physics, Chemical Physics, physics.chem-ph, Condensed Matter, Materials Science, cond-mat.mtrl-sci
Abstract:
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 multi-arm 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.
