Coarse-grained model for gold nanocrystals with an organic capping layer

Philipp Schapotschnikow (1) , René Pool (2) , Thijs J.H. Vlugt (2)

1 Process & Energy Laboratory
2 Process & Energy Laboratory

We developed a coarse-grained interaction potential between icosahedral nanocrystals and united CHx or SH atoms that interact via Lennard-Jones interactions. This interaction potential can be used to efficiently compute thermodynamic and structural properties of alkyl-thiol capping layers adsorbed on gold nanocrystals.

Mots clés: Physical Sciences

Philipp Schapotschnikow, René Pool, Thijs J.H. Vlugt. Coarse-grained model for gold nanocrystals with an organic capping layer. Molecular Physics, 2007, 105 (23-24), pp.3177-3184. ⟨10.1080/00268970701802432⟩. ⟨hal-00513166⟩