Gold as intermolecular glue: a theoretical study of nanostrips based on quinoline-type monomers

Abstract

A family of infinite nanostrips is computationally predicted. In it monomers of single, double or triple aromatic rings are linked to each other by strong C–Au–C, C–Au ← N or N → Au ← N bonds. Depending on the geometry of the system and saturation of the bonds, these 1-D nanostrips are found to be insulators, narrow- or zero-gap semiconductors, or metals. The calculated dimerization and polymerization energies suggest clear exothermicity of formation. Varying the nitrogen content in the aromatic ring is found to little affect the geometry, and the 1-D band structure of the strips can be interpreted in a rigid-band picture. The orbital character of the states at the Fermi level has been analyzed. One of the new structures is found to be closely similar to graphene with respect to its band structure properties.