Chemical Physics Letters, Vol.683, 443-447, 2017
Dynamics of adsorbate rotation in electron-induced reaction
Molecular rotors at surfaces are of current interest. Here we employ molecular dynamics to examine rotation in the chemisorbed product, meta-iodophenyl, from electron-induced reaction of metadiiodobenzene at a noble metal (M(110)). Electron attachment gives iodophenyl that rotates unidirectionally ('clockwise') around a carbon-metal (C-M) 'pivot bond', due to I-M attractions. Mobility is enhanced by tilting the phenyl. During rotation the I-atom of iodophenyl bounces off successive Matoms. As M changes from Cu to Ag to Au, the surface increasingly damps the bounce, diminishing rotation. Reconstruction of the gold can cause the atomic pivot-point to shift substantially, thereby giving opposite 'anticlockwise' rotation. (C) 2017 Elsevier B.V. All rights reserved.