Document Type

Journal Article

Department/Unit

Department of Physics; Institute of Computational and Theoretical Studies

Language

English

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 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.

Keywords

ab initio calculations, correlated rotations, gear−gear interactions, graphene, metal surfaces, molecular gears, molecular machines

Publication Date

3-2018

Source Publication Title

ACS Nano

Volume

12

Issue

3

Start Page

3020

End Page

3029

Publisher

American Chemical Society

DOI

10.1021/acsnano.8b00784

Link to Publisher's Edition

https://doi.org/10.1021/acsnano.8b00784

ISSN (print)

19360851

ISSN (electronic)

1936086X

Available for download on Monday, April 01, 2019

Included in

Physics Commons

Share

COinS