THURSDAY 11:00
MULTI-SCALE INVESTIGATION OF HYBRID INTERFACES
Dr. Saeed Amirjalayer
Center for Nanotechnology (CeNTech), Center for Multiscale Theory & Computation (CMTC) and Physikalisches Institut, Westfälische Wilhelms-Universität Münster
ABSTRACT
In a large number of applications such as nanotechnology and microelectronics, the interaction of a molecular assembly with a metal surface is crucial. To a large extent the macroscopic properties of such interfaces are dominated a detailed balance of various molecular interactions. To tailor the functionality of these materials it is therefore important to understand corresponding elementary processes. Theoretical methods are in this context fundamental to identify relevant structural and electronic properties on the nanoscale.
In my talk, I will present our recent multiscale investigations of hybrid interfaces. I will report on a joined theoretical and Scanning Probe Microscopy investigation on the delicate interplay between different types of interactions crucial for the resulting self-assemblies of organic molecules on metal surfaces. Further, I will discuss our results on the unique properties of highly mobile but thermally very stable self-assembled monolayers of N-heterocyclic carbenes, which can be explained based on our simulations by a bollbot-type motion. I will also present our study on the surface termination of metal-organic frameworks. By using a first-principles parameterized force fields an unprecedented atomistic picture of the surface structure is provided.
Our results provide a route towards the development new strategies to design functional materials.