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http://hdl.handle.net/2445/142282
Title: | Existence of multi-radical and closed-shell semiconducting states in post-graphene organic Dirac materials |
Author: | Alcón Rovira, Isaac Viñes Solana, Francesc Moreira, Ibério de Pinho Ribeiro Bromley, Stefan Thomas |
Keywords: | Grafè Conductors elèctrics Graphene Electric conductors |
Issue Date: | 5-Dec-2017 |
Publisher: | Nature Publishing Group |
Abstract: | Post-graphene organic Dirac (PGOD) materials are ordered two-dimensional networks of triply bonded sp2 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 multiradical 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 nanoelectronics and spintronics. |
Note: | Reproducció del document publicat a: https://doi.org/10.1038/s41467-017-01977-4 |
It is part of: | Nature Communications, 2017, vol. 8, p. 1957 |
URI: | http://hdl.handle.net/2445/142282 |
Related resource: | https://doi.org/10.1038/s41467-017-01977-4 |
ISSN: | 2041-1723 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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