Existence of multi-radical and closed-shell semiconducting states in post-graphene organic Dirac materials.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 29208895.
- Also identified by DOI 10.1038/s41467-017-01977-4 and PMC identifier 5717056.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
Abstract
Post-graphene organic Dirac (PGOD) materials are ordered two-dimensional networks of triply bonded sp <sup>2</sup> carbon nodes spaced by π-conjugated linkers. PGOD materials are natural chemical extensions of graphene that promise to have an enhanced range of properties and applications. Experimentally realised molecules based on two PGOD nodes exhibit a bi-stable closed-shell/multi-radical character that can be understood through competing Lewis resonance forms. Here, following the same rationale, we predict that similar states should be accessible in PGOD materials, which we confirm using accurate density functional theory calculations. Although for graphene the semimetallic state is always dominant, for PGOD materials this state becomes marginally meta-stable relative to open-shell multi-radical and/or closed-shell states that are stabilised through symmetry breaking, in line with analogous molecular systems. These latter states are semiconducting, increasing the potential use of PGOD materials as highly tuneable platforms for future organic nano-electronics and spintronics.