Abstract
The effect of solvent on the elongation of gold nanowires has been further studied throughmolecular simulations. For a simple Lennard-Jones solvent (propane), which is anon-bonded solvent, extensive molecular dynamics (MD) runs demonstrated that below themelting point of gold nanowires, the solvent effect on the elongation properties of Aunanowires is minimal. In thiol organic liquid, such as in benzenedithiol (BDT), thesituation is much more complicated due to the Au–BDT chemical bonding. Here, wepresent the initial adsorption structure of BDT on a stretched gold nanowire throughgrand canonical Monte Carlo (GCMC) simulations. A recently developed forcefield for the BDT–Au chemical bonding was implemented in the simulations.We found that the packing density of the bonded BDT on the surface of Aunanowire is larger than that on an extended Au(111) surface. The results from thiswork are helpful in understanding the underlying mechanism of the formation ofAu–BDT–Au junctions implemented in molecular conductance measurements.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
