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Computer Simulations of Self Assembly of benzyl-disulfide moieties on Au(111)

Carl Masens* and Jurgen Schulte

Dept. of Applied Physics, University of Technology,
Sydney, Australia

This is an abstract for a presentation given at the
Seventh Foresight Conference on Molecular Nanotechnology.
There will be a link from here to the full article when it is available on the web.


In recent years the study of Au(111) surfaces modified by various self assembling organic molecules has grown at a tremendous rate. The attractiveness of self assembly lies in its practicality - standard chemistry lab equipment can be used in the creation of functional devices, such as a biosensor. The functionality of these devices is dependant on the success of the molecular adsorbate(s) to create a monolayer of sufficient surface coverage with an optimal molecular conformation which enables the desired surface properties to be achieved. In the case of a surface modified in such a way as to provide a nanoscale ionic reservoir, it important that the functional groups that interact with water are presented in such a conformation that water molecules can easily interact with them. Many studies have been conducted on alkanethiols and modified alkanethiols and disulfides where the assembling molecule is structurally a straight chain terminated by a sulfur atom. The case of a straight chain presents only a small number of variables in consideration of the molecular lattice structure formed on the Au(111) surface, due to its rod like shape. As a precursor to this, we have studied the self assembly of an asymmetrical molecule in order to examine the range of packing structures that might eventuate in a situation where there is a more complicated molecular geometry. The structure we have examined contains a benzene ring connected to an ethylene glycol chain via an S2 bridge. We will present the result of Quantum Mechanical calculations of the interaction of the benzyl-disulfide with the gold surface, and also simulate using Molecular Dynamics the dynamic behavior of small numbers (n < 5) of the molecules in free space.

*Corresponding Address:
Carl Masens
Dept. of Applied Physics, Univeristy of Technology, Sydney
Broadway, Sydney, NSW 2007, Australia
Phone: 61-2-9514-2225; Fax: 61-2-9514-2219
Email:; WebURL:


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