Chemical Functionalization Effects on Cubane-Based Chain Electronic Transport

Abstract EN

We report electronic structure calculations in chemically functionalized linear cubane-based chains.

The effects of covalent chemical attachments on chain transport properties are examined with nonorthogonal tight-binding model (NTBM) considering Landauer-Büttiker formalism.

The covalent bonding of even a single-type functional group is shown to considerably alter the conductance of the chain.

For similar radical doping density, electronic characteristics are found to range from insulator to narrow-gap semiconductor depending on the nature of the covalent bonding.

Therefore it has become possible to tune electronic properties of the cubane-based one-dimensional oligomers by the functionalization for nanoelectronic applications.