Paper Citing NAMD - Abstract
Saiz-Poseu, Javier; Martinez-Otero, Alberto; Roussel, Thomas; Hui, Joseph K. -H.; Montero, Mavis L.; Urcuyo, Roberto; MacLachlan, Mark J.; Faraudo, Jordi; Ruiz-Molina, Daniel
Self-assembly of a catechol-based macrocycle at the liquid-solid interface: experiments and molecular dynamics simulations
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14:11937-11943, 2012
This combined experimental (STM, XPS) and molecular dynamics simulation study highlights the complex and subtle interplay of solvent effects and surface interactions on the 2-D self-assembly pattern of a Schiff-base macrocycle containing catechol moieties at the liquid-solid interface. STM imaging reveals a hexagonal ordering of the macrocycles at the n-tetradecane/Au(111) interface, compatible with a desorption of the lateral chains of the macrocycle. Interestingly, all the triangular-shaped macrocycles are oriented in the same direction, avoiding a close-packed structure. XPS experiments indicate the presence of a strong macrocycle-surface interaction. Also, MD simulations reveal substantial solvent effects. In particular, we find that co-adsorption of solvent molecules with the macrocycles induces desorption of lateral chains, and the solvent molecules act as spacers stabilizing the open self-assembly pattern.
