
A train of molecule gears consisting of PF3 molecules was studied using semi-empirical ASED+ method to explore the mechanism of rotational transmission along this train. It was observed that a unidirectional rotational transmission occurs between only the first two PF3 molecules for a PF3 molecule train up to six molecule-gears, the four PF3 molecules at the end of the train being used to rigidify the rotation axle of the first two PF3. This demonstrates that in a train of molecule-gears, the rotation of each molecule is resulting from a collective action of many degrees of freedom per molecule. This collective motion is rather fragile against many others possible minimum energy trajectories which can develop on the multidimensional ground state potential energy surface of a molecule-gear train to respond to the increase of the potential energy required to rotate the first molecule-gear of the train.
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