Electronic and magnetic properties of porphyrin nanoribbons with chelated metals.

Advances in surface-assisted synthesis routes now allow for precise control in the preparation and modification of low-dimensional structures. The choice of molecular precursors plays a fundamental role in these processes since the structural details and properties of the resulting nanostructures directly depend on the molecular block used. From this perspective, units based on porphyrins have proven to be promising candidates for the construction of nanosystems with nontrivial geometry.

Electronic properties and carrier mobilities of nanocarbons formed by non-benzoidal building blocks.

Exotic 1D and 2D carbon nanostructures have been grown in the laboratory in the last few years by means of surface-assisted chemical routes. In these processes, the strategical choice of a molecular precursor plays a dominant role in the determination of the synthesized nanocarbon. Further variations of these techniques are able to produce non-benzoidal carbon quantum-dots (QDs).

Spin-polarized electronic properties of naphthylene-based carbon nanostructures.

The 2D naphthylene-β structure is a theoretically proposed sp nanocarbon allotrope based on the assembly of naphthalene-based molecular building blocks, which features metallic properties. We report that 2D naphthylene-β structures host a spin-polarized configuration which turns the system into a semiconductor. We analyze this electronic state in terms of the bipartition of the lattice.

The electronic properties of non-conventional -graphyne nanoribbons.

Graphyne nanocarbons are composed of a mixture of sp and sp hybridized atoms in different ratios and distributions. In addition to pure hexagonal systems, non-conventional graphynic structures can also accommodate non-hexagonal rings, as proposed recently on the basis of previously studied haeckelites. Here we use computational simulations to investigate the electronic properties emerging from quantum confinement when such 2D systems are cast into different families of nanoribbons.

Electronic properties of 2D and 1D carbon allotropes based on a triphenylene structural unit.

Several bottom-up chemical routes have been developed in the last few years to find ways to grow new forms of nanocarbon by devising a strategical selection of molecular precursors. Here, theoretical calculations are performed on 2D nanocarbon allotropes obtained from the fusion of triphenylene-like units through tetragonal rings. This 2D triphenylene structure has a metallic character in a closed shell configuration, but it also features a spin-polarized semiconducting state.

Tripentaphenes: two-dimensional acepentalene-based nanocarbon allotropes.

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 bonding configuration is rationalized with a resonance mechanism, which is unique to each of the 2D assemblies.