The structure and ordering of nanoparticles of gold functionalized with n-a
lkyl thiol molecules are studied both experimentally and theoretically. Sam
ples where produced using n = 6 to n = 16 alkyl thiol molecules. High Resol
ution Electron Microscopy coupled with image processing was used to study t
he gold particle structure. The details of the particle structure are discu
ssed. We found that when the gold surface is saturated with thiol molecules
there is some tendency to produce molecules with a disulphide structure. W
e also show that ordered arrays of particles can be produced using Langmuir
-Blodgett techniques. The crystal structure of the films produced is studie
d and found to be 3D hcp. We also report that thiol covered gold particles
with a size of similar to 5 nm present a rounded shape suggesting that thio
l molecules might induce an isotropic surface energy. It is found in the th
eoretical calculations that a strong bond between gold and sulphur is requi
red to stabilize the complex metal-n-alkyl thiol. It is predicted that othe
rwise a heavily distorted nanocore will be formed. This is contrary to the
observed structure of the particles.