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We study the assembling of P3HT chains in vacuo by means of a combination offirst principles density functional theory and model potential moleculardynamics. We find that, in the absence of any external constraints, the pi-piinterchain interaction between thiophenes is the major driving force for theassembling. Single chains stack in a staggered geometry giving rise to theformation of two-dimensional hydrophobic foils. These, in turn, assemble into azigzag bulk polymer structure in agreement with experimental findings. Finally,in the presence of some external constraint (like e.g. a substrate), when thealignment of single chains is favored instead of the stacking, a different bulkstructure is possible where thiophene rings are aligned.

Self assembling of Poly(3-hexylthiophene) (P3HT)