Predicting molecular self-assembly at surfaces
Molecular self-assembly at surfaces is a prominent example of self-organization of matter with outstanding technological applications. The ability to predict the structure of the self-assembled monolayer (SAM) formed at equilibrium is of great fundamental and technological importance. During this project I developed a self-consistent theory for a first-principle interpretation of 2D self-assembly based on modeling and statistical thermodynamics.
The framework provides access to the thermodynamic stability of the SAM and to its concentration and temperature dependence. This allows to study competitive equilibria at surfaces and to rationalize the 2D polymorphism as evidenced by scanning probe techniques.
I worked on this project during my PhD at the University of Strasbourg under the supervision of Dr. Marco Cecchini (ifmlab).
- Predicting molececular self-assembly at surfaces: a statistical thermodynamics and modeling approach. S. Conti and M. Cecchini. Physical Chemistry Chemical Physics, 2016, 18, pp. 1480–31493. See details.
- Modeling the adsorption equilibrium of small-molecules gases on graphene: effect of the volume to surface ratio. S. Conti and M. Cecchini. Physical Chemistry Chemical Physics, 2018, 20, pp. 9770–9779. See details.
- Computational studies of molecular self-assembly at surfaces: from rational design to function. S. Conti. PhD Thesis, 2016, Université de Strasbourg. See details.
- Perchlorination of Coronene Enhances its Propensity to Self-Assembly on Graphene. S. Conti, M. G. del Rosso, A. Ciesielski, J. Weippert, A. Böttcher, Y. Shin, G. Melinte, O. Ersen, C. Casiraghi, X. Feng, K. Müllen, M. M. Kappes, P. Samorì, and M. Cecchini. ChemPhysChem, 2016, 17(3), pp. 352–357. See details.
- Surface-Induced Selection During In Situ Photoswitching at the Solid/Liquid Interface. S. Bonacchi, M. El Garah, A. Ciesielski, M. Herder, S. Conti, M. Cecchini, S. Hecht, and P. Samorì. Angewandte Chemie International Edition, 2015, 54(16), pp. 4865–4869. See details.
- A supramolecular strategy to leverage the liquid-phase exfoliation of graphene in presence of surfactants: unraveling the role of the length of fatty acids. S. Haar, A. Ciesielski, J. Clough, H. Yang, R. Mazzaro, F. Richard, S. Conti, N. Merstorf, M. Cecchini, V. Morandi, C. Casiraghi, and P. Samorì. Small, 2015, 11(14), pp. 1736–1736. See details.
- Accurate and Efficient Calculation of the Desorption Energy of Small Molecules from Graphene. S. Conti and M. Cecchini. The Journal of Physical Chemistry C, 2015, 119(4), pp. 1867–1879. See details.