Chemical Functionalization Effects on Cubane-Based Chain Electronic Transport. (9th August 2015)

• Record Type: Journal Article
• Authors: Katin, Konstantin P.; Maslov, Mikhail M.
• Other Names: Ulloa Sergio E. Academic Editor.
• Is Part Of: Advances in condensed matter physics. Volume 2015(2015)
• Publication Date: 2015-08-09
• Subjects: Condensed matter -- Periodicals; Condensed matter; Periodicals; 530.41
• DOI: 10.1155/2015/754873
• Languages: English
• ISSNs: 1687-8124

Abstract

Abstract : 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.