Abstracts Book - IMRC 2018

• SD6-P004
STUDYING THE STRUCTURE OF SELF-ASSEMBLED GOLD
NANOWIRES USING THE PAIR DISTRIBUTION FUNCTION
Jorge Vargas 1 , Valeri Petkov 1 , Guillaume Viau 2 , Romuald Poteau 2
1 Central Michigan University, Department of Physics, United States. 2 Université de Toulouse,
LPCNO, INSA, France.
Analysis of atomic Pair Distribution Function (PDF) obtained in situ X-ray
diffraction experiments on the growth of gold nanowires in solution is used to
reveal their 3D structure. The analysis involves comparison between
experimental PDF and those derived models generated by molecular dynamics
and refined by reverse Monte Carlo computations. To elucidate their structural
features, most promising models are thoroughly analyzed in terms of energy,
coordination numbers, bonding angles and packing of surface atoms. It is found
that the nanowires do not exhibit the fcc-type structure observed with bulk Au.
Likely, the nanowires are kinetically trapped in a structural state favored by their
ultrathin thickness (< 2 nm). The importance of the effects and major steps of
3D structure modeling guided by experimental PDF data will be presented in
due detail.
Acknowledgment:
This work was supported by DOE-BES Grant DE-SC0006877. Also, it used
resources of the Advanced Photon Source at the Argonne National Laboratory
provided by the DOE Office of Science under Contract No. DE-AC02-06CH11357.
Keywords: Au nanowires, PDF, Modeling
Presenting authors email: varga2ja@cmich.edu