Rafii-Tabar, H., Tambyrajah, A., Kamiyama, H. and Kawazoe, Y. (1996) Molecular dynamics simulation of observed c(4x4) and c(4x3) C60 alignments on the Si(100) reconstructed surface. Modelling and Simulation in Materials Science and Engineering, 4 (1). pp. 101-110. ISSN 0965-0393 (Print), 1361-651X (Online) (doi:10.1088/0965-0393/4/1/009)

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Abstract

We have implemented a large-scale classical molecular dynamics simulation at constant temperature to provide a theoretical insight into the results of a recently performed experiment on the monolayer and multi-layer formations of molecular films on the Si(100) reconstructed dimerized surface. Our simulation has successfully reproduced all of the morphologies observed on the monolayer film by this experiment. We have obtained the formation of both c(4 4) and c(4 3) structures of the molecules and have also obtained phase transitions of the former into the latter.

Item Type:	Article
Uncontrolled Keywords:	molecular dynamics, simulations
Subjects:	Q Science > QC Physics
Faculty / School / Research Centre / Research Group:	Faculty of Liberal Arts & Sciences
Last Modified:	14 Oct 2016 08:58
URI:	http://gala.gre.ac.uk/id/eprint/3

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