• 文献标题:   Bridging the Physics and Chemistry of Graphene(s): From Huckel's Aromaticity to Dirac's Cones and Topological Insulators
  • 文献类型:   Article
  • 作  者:   ZDETSIS AD
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY A
  • ISSN:   1089-5639 EI 1520-5215
  • 通讯作者地址:   Univ Patras
  • 被引频次:   2
  • DOI:   10.1021/acs.jpca.9b11564
  • 出版年:   2020

▎ 摘  要

By bridging graphene and benzene through a well-defined sequence of polycyclic aromatic hydrocarbons and their inherent shell structure, it is shown that graphene is actually a coherent arrangement of interwoven benzene molecules, coordinated by aromaticity, shell structure, and topology, all interrelated and microscopically realized through dynamical flipping of the atomic p(z)-orbitals, playing the role of pseudospins or "qubits". This renders graphene resonance structure, "resonating" between two complementary aromaticity patterns, involving 2(k), k -> infinity Kekule type of resonances, resulting in "robust electronic coherence", with a dual "molecular crystalline" nature, and two valence-conduction bands of opposite parity, driven by inversion symmetry competition, which is essentially a "molecule-versus-crystal" competition, in accordance with topological insulators and many-body theory. The "average picture" converges to the usual band structure with two aromatic pi-electrons per ring, and with the fingerprints of inversion competition at the D-3h-symmetric Dirac points, which for rectangular nanographene(s) appear as gapless topological edge states without real spin polarization, in contrast to opposite claims.