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The First Molecular Wheel: A Theoretical Investigation

Published online by Cambridge University Press:  14 January 2011

Gustavo Brunetto ,
Fernando Sato ,
Xavier Bouju  and
Douglas S. Galvao
Gustavo Brunetto
Affiliation:
Applied Physics Department, State University of Campinas, 13083-859, Campinas, São Paulo, Brazil.
Fernando Sato
Affiliation:
Physics Department, Federal University of Juiz de Fora, Juiz de Fora, 36036-330, Minas Gerais, Brazil.
Xavier Bouju
Affiliation:
Nanosciences Group, Centre d’élaboration de materiaux et d’études structurales, CEMES-CNRS, PO Box 94347, F-31055 Toulouse Cedex 4, France.
Douglas S. Galvao
Affiliation:
Applied Physics Department, State University of Campinas, 13083-859, Campinas, São Paulo, Brazil.
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Abstract

Recently, the first molecular nanowheel was synthesized and characterized from Scanning Tunneling Microscope (STM) experiments. It was demonstrated that a specifically designed hydrocarbon molecule (C44H24) could roll on a copper substrate along the [110] surface direction. In this work we report a preliminary theoretical analysis of the isolated molecule and of its rolling processes on different Cu surfaces. We have used ab initio and classical molecular dynamics methods. The simulations showed that the rolling mechanism is only possible for the [110] surface. In this case, the spatial separation among rows of copper atoms is enough to ‘trap’ the molecule and to create the necessary torque to roll it. Other surface orientations ([111] and [100]) are too smooth and cannot provide the necessary torque for the rolling process.

Keywords

simulationnanostructurenanoscale
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1286: Symposium E – Molecular and Hybrid Materials for Electronics and Photonics , 2011 , mrsf10-1286-e11-44
Copyright
Copyright © Materials Research Society 2011

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References

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