• 文献标题:   Existence of multi-radical and closed-shell semiconducting states in post-graphene organic Dirac materials
  • 文献类型:   Article
  • 作  者:   ALCON I, VINES F, MOREIRA IDR, BROMLEY ST
  • 作者关键词:  
  • 出版物名称:   NATURE COMMUNICATIONS
  • ISSN:   2041-1723
  • 通讯作者地址:   Univ Barcelona
  • 被引频次:   14
  • DOI:   10.1038/s41467-017-01977-4
  • 出版年:   2017

▎ 摘  要

Post-graphene organic Dirac (PGOD) materials are ordered two-dimensional networks of triply bonded sp(2) carbon nodes spaced by pi-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.