Chemical Functionalization Effects on Cubane-Based Chain Electronic Transport

• Main Authors: Konstantin P. Katin, Mikhail M. Maslov
• Format: Article
• Language: English
• Published: Hindawi Limited 2015-01-01
• Series: Advances in Condensed Matter Physics
• Online Access: http://dx.doi.org/10.1155/2015/754873

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.