Molecular Dynamics of the Adsorption of Organic Molecules on Organic Substrates
Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesisAlternative title
Adsorption av organiska molekyler på organiska substrat studerat med molekyldynamik (Swedish)
A great interest has been shown for self-assembled organic nano-structures that can be used in a variety of optoelectronic applications, from element detection to home electronics. It is known from experimental research that sexiphenyl (6P) grown on muscovite mica substrate form uniaxially self-assembled nanofibers which together with sexithiophene (6T) deposited on top gives the possibility to tune their polarized emission. A key to continue develop and explore the full potential of this technique is to understand the mechanisms behind the growth. This thesis investigate the initial growth of 6P and 6T on a 6P nanofiber substrate through Molecular Dynamics (MD) simulations. The adsorption of the molecules has been simulated with Simulated Annealing (SA) where 6P align perfectly with the substrate for all coverage while 6T starts to align after a certain amount of coverage. Both molecules show a monotonic increase in the adsorption energy per molecule with an increasing coverage. The surface diffusion of the molecules has been studied and shows a higher movement for both in the direction of the longmolecular axis.
Place, publisher, year, edition, pages
2013. , 83 p.
Molecular Dynamics, Empirical Force Field, Computational Physics, Material Science, Simulated Annealing, Organic Molecules, Sexiphenyl, Sexithiophene, LAMMPS, CHARMM
Molekyldynamik, Empiriska kraftfält, Beräkningsfysik, Materialvetenskap, Organiska molekyler, Sexifenyl, Sexitiofen, LAMMPS, CHARMM
IdentifiersURN: urn:nbn:se:liu:diva-103688ISRN: LiTH-IFM-A-EX--13/2850--SEOAI: oai:DiVA.org:liu-103688DiVA: diva2:690284
Karl-Franzens-Universität Graz, Austria
Subject / course
2013-12-12, Jordan-Fermi, Fysikhuset, Linköpings universitet, Linköping, 13:00 (English)
Puschnig, Peter, Assistant ProfessorChirita, Valeriu, Assistant Professor
Alling, Björn, Assistant Professor
ProjectsProject P25154-N20 "Hetero-epitaxy of organic-organic nanofibers"