A step towards rational design of carbon nanobelts with tunable electronic properties.

Belt-shaped aromatic compounds are among the most attractive classes of radial π-conjugated nanocarbon molecules with unique physical and chemical properties. In this work, we computationally studied a number of all-carbon and heteroatom-bridged nanobelts, as well as their inclusion complexes with fullerene C60. Our results provide a useful guide for modulating the electronic properties of the nanobelts. An in-depth analysis of the ground and excited state properties of their complexes has allowed us to establish structure-property relationships and propose simple principles for the design of nanobelts with improved electron-donating properties suitable for photovoltaic applications.