Graphyne is a rising two-dimensional (2D) carbon allotrope with excellent electronic properties. In this paper, theoretical calculations were performed to study the corresponding electronic properties of the oxygenated graphyne. Atomic oxygen when bound to the carbon atom of graphyne forms a stable oxide, with a much larger binding energy compared to that on graphene. Owing to the oxygen adsorption, the α- and β-graphyne change from a zero-band-gap material to a semiconductor as indicated in the band structure calculations. Moreover, spin splitting was observed from the band structure of the oxygenated γ-graphyne. These electronic properties are tunable by altering the oxygen coverage through changing the supercell size. Our results based on the first-principles calculations imply that oxygenation is a promising method to functionalize graphyne to achieve designated properties.

We have developed a unique binaphthyl-pyrene system 1, whose dihedral angle is reversibly modulated by the addition of Zn²⁺. Dihedral angle changes in this system were monitored by using circular dichroism (CD) and by an observed “off–on” fluorescence enhancement in aqueous solution. Owing to these changes, the presence of biologically important Zn²⁺ ions in samples can be readily monitored by employing CD and fluorescence spectroscopy. Finally, the experimental observations made in this effort are supported by the results of quantum mechanical calculations.