Our paper is on the cover page of the Journal of Physical Chemistry C (Image by Lia Tagliavini). An algorithm is proposed to systematically generate graphdiyne structures. Quantum-chemical calculations are used to study structural and electronic properties of these 2D carbon materials. We demonstrated how the properties can be tailored by the structure topology, providing guidelines for the design of novel sp–sp2 2D carbon nanomaterials.
Designing All Graphdiyne Materials as Graphene Derivatives: Topologically Driven Modulation of Electronic Properties
Patrick Serafini, Alberto Milani*, Davide M. Proserpio, and Carlo S. Casari*
The Journal of Physical Chemistry C 2021, 125, 33, 18456-18466