On-surface synthesis of graphene nanoribbons from a computational perspective
Relatore: Carlo Pignedoli Empa - Swiss Federal Laboratories for Materials Science and Technology, Dübendorf, Switzerland.
Graphene nanoribbons (GNRs) are strips of graphene with nanoscale widths, meaning widths below 100 nm. Besides the width limit, the term GNR imposes no hard geometrical constraints in terms of length, aspect ratio or edge shape, and thus applies to a diverse set of graphene-derived nanostructures. Atomically precise GNRs promise to combine the outstanding electronic properties of graphene with an electronic band gap that is sufficiently large for digital-logic applications at room temperature.
It has been shown that atomically precise GNRs can be fabricated by an on-surface synthesis approach . This versatile method has been successfully applied to the fabrication of armchair GNRs (AGNRs) of different widths -and thus different band gaps- as well as more complicated structures like chevron GNRs , heterojunctions  and zig zag nanoribbons.
I will briefly review the on-surface synthesis approach to AGNRs from a simulation point of view with highlight on AiiDA workflows that we developed to simplify routine calculations in this field.