Simulation Challenges in On-Surface Synthesis and Characterization of Carbon-Based Nanostructures

A key step in the evolution of carbon-based nanomaterials is the on-surface synthesis[1,2]  approach under ultrahigh vacuum conditions, which enables the atomically precise construction of structures such as nanographenes by catalyzing selective reactions on noble metal surfaces.
In this talk, drawing on research conducted at Empa’s nanotech@surfaces laboratory, I will address the simulation challenges involved in understanding the atomistic mechanisms that govern the fabrication process, [3,4] as well as the challenges connected to characterizing the electronic and magnetic properties of this class of nanomaterials. [5] Additionally, I will discuss issues related to data organization for combined experimental and computational research, particularly in the context of advancing towards “automated laboratories”. [6]

  
[1]    S. Clair et al., Chemical Reviews 2019, 119, 4717–4776.
[2]    L. Grill et al., Nat. Chem. 2020, 12, 115–130.
[3]    S. Blankenburg et al., ACS Nano 2012, 6, 2020–2025.
[4]    A. Kinikar et al., Nature Synthesis 2022, 1, 289–296.
[5]    G. Catarina et al., Nano Lett. 2024, 24, 12536–12544.
[6]    “PREMISE,” can be found under https://ord-premise.org/