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Bridging the Physics and Chemistry of Graphene(s): From Hückel's Aromaticity to Dirac's Cones and Topological Insulators.
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-01-23 , DOI: 10.1021/acs.jpca.9b11564 Aristides D Zdetsis 1
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-01-23 , DOI: 10.1021/acs.jpca.9b11564 Aristides D Zdetsis 1
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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 pz-orbitals, playing the role of pseudospins or "qubits". This renders graphene resonance structure, "resonating" between two complementary aromaticity patterns, involving 2k, k → ∞ Kekulé 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 π-electrons per ring, and with the fingerprints of inversion competition at the D3h-symmetric Dirac points, which for rectangular nanographene(s) appear as gapless topological edge states without real spin polarization, in contrast to opposite claims.
中文翻译：
桥接石墨烯的物理和化学：从Hückel的芳香性到Dirac的锥体和拓扑绝缘体。
通过将石墨烯和苯通过明确定义的多环芳烃序列及其固有的壳结构连接起来，表明石墨烯实际上是交织的苯分子的连贯排列，并由芳香性，壳结构和拓扑结构协调，所有这些相互关联且在微观上相互关联通过原子pz轨道的动态翻转实现，起到伪自旋或“量子位”的作用。这使得石墨烯共振结构在两个互补的芳香模式之间“共振”，涉及2k，k→∞Kekulé类型的共振，从而产生“鲁棒的电子相干性”，具有双重“分子晶体”性质和两个价态导带反向对称竞争（由本质上是“
更新日期：2020-01-23
中文翻译：
桥接石墨烯的物理和化学：从Hückel的芳香性到Dirac的锥体和拓扑绝缘体。
通过将石墨烯和苯通过明确定义的多环芳烃序列及其固有的壳结构连接起来，表明石墨烯实际上是交织的苯分子的连贯排列，并由芳香性，壳结构和拓扑结构协调，所有这些相互关联且在微观上相互关联通过原子pz轨道的动态翻转实现，起到伪自旋或“量子位”的作用。这使得石墨烯共振结构在两个互补的芳香模式之间“共振”，涉及2k，k→∞Kekulé类型的共振，从而产生“鲁棒的电子相干性”，具有双重“分子晶体”性质和两个价态导带反向对称竞争（由本质上是“
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