CMSP Seminar (Atomistic Simulation Webinar Series): Engineering Inorganic and Organic Nanostructures on Metal Surfaces Using Insights from Density Functional Theory
Starts 19 Apr 2023 11:00
Ends 19 Apr 2023 12:00
Central European Time
Luigi Stasi Seminar Room + Zoom
Abhishek Kumar Adak
Designing a material with desirable properties for technological applications is the primary motivation in materials research. From the ancient era to modern-day science, experiments have always played an important role in designing new materials. This talk aims to focus on how we carry out a program of rational design exploring the ability to calculate the properties of materials extremely accurately using the first principles quantum mechanical density functional theory. This talk primarily focuses on two types of systems: inorganic two-dimensional (2D) systems over metal substrates, and organic molecules on metal substrates. In the first part, I will discuss how the tuning of growth conditions can alter the formation of allotropes of a 2D semiconductor on various metal substrates. Many exciting interfacial properties can be observed by tuning the epitaxial strain, interfacial charge transfer, magnetic induction, or on-surface migration of building blocks. Tailoring the surface nano-spaces can control enantioselective adsorption and molecular motion. In the later part, I will present some works showing how experiments and DFT calculations go hand in hand in explaining the interfacial properties at the nanoscale. I will discuss the formation and dynamics of a 2D array of molecular rotors. From DFT obtained results, I will explain the step-by-step understanding of thermodynamics and kinetics of surface-assisted site-selective C--H bond activation in metal-organic polymers consisting of organic color dye molecules. I will present how different coinage metal surfaces can act as heterogeneous catalysts for sensitively tuning the selectivity of C--H bond activation in organic molecules.