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Concatenation of triphenylene-like building blocks to construct a triphenylene 2D network, together with a representation of its (I) metallic spin-compensated and (II) anti-ferromagnetic spin-polarized semiconducting configurations.

Motivated by the recent synthesis of super-heptazethrene (S7ZTH) quantum dots, we use theoretical calculations to propose a set of nanoribbons with nontrivial edge structures conceptually based on the fusion of molecular units. As these nanoribbons can be assembled according to a broad set of linking hierarchies, as allowed by the geometry of the quantum dot, we investigate the relation between their electronic properties and details of their complex edge structures. Our simulations demonstrate that all S7ZTH nanoribbons exhibit semiconductor behavior with an electronic band gap strongly influenced by the interplay between lattice bipartition and coupling involving molecular orbitals of successive S7ZTH blocks along the nanoribbon. Carrier mobilities are also computed and compared with graphene nanoribbon counterparts. Since bottom-up routes for the synthesis of carbon nanostructures can be adapted to form intricate junction setups, we also investigated the electronic transport properties of S7ZTH-based nanojunctions composed of a central S7ZTH unit at different orientations. Our results show that the transmission spectrum is highly sensitive to the junction geometry, and we observe spin-dependent features, which can enable applications in nanoelectronics and spintronics.

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Graphyne nanocarbons are composed of a mixture of sp and sp2 hybridized atoms in different ratios and distributions. In addition to pure hexagonal systems, non-conventional graphynic structures can also accommodate...

Tripentaphenes are 2D nanocarbon lattices conceptually obtained from the assembly of acepentalene units. In this work, density functional theory is used to investigate their structural, electronic, and vibrational properties. Their...

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