Molecular self-assembly is the process by which molecules adopt a organized structures without guidance from an outside source due to specific and local interactions among the molecules themselves. Several weak interactions are at play during self-assembly processes such as π-π interactions, hydrogen bonding, van der Waals forces, and electrostatic interactions.
Self-assembly on surface
Thanks to molecular mechanics (MM) and molecular dynamics (MD) we are able to study the self-assembly of functionnalized molecules at the graphite/solvent interface. We focused on the influence of the solvent on the organization and on the transfer of chirality at the nanoscale.
Tetraphenyl porphyrins (TPP) belong to a highly interesting class of molecules with a large variety of electronic, magnetic, and structural properties. We have studied the dynamics of the adsorption of a isolated molecule on a Au(111) surface with MM and MD. At a higher coverage, TPP self-assembles into large domains.
The 1,3,8,10-tetraazaperopyrene (TAPP) molecule self-organizes into several different structures when deposited onto the Cu(111) surface, for example a two-dimensional porous network. Our first principle approach, combined with the experimental findings, have shown that this network is stabilized by Cu adatoms generated intrinsically from the substrate. The interaction between the adatoms and TAPP gives rise to a resonance state that is observed as a fingerprint of the adatom-ligand interaction in scanning tunneling microscopy.
Self-assembly in solution
Bisurea-type compound, 2,4-bis(2-ethylhexylureido)toluene (EHUT) self-assembles in an apolar solvent, n-dodecane (C12) into supramolecular polymers. The EHUT/C12 organo-gel system forms long, dynamic chain-like tubular structures which can accommodate solvent molecules.
Responsible for this page: Mathieu Linares
Last updated: 12/03/13