title: Side-chain effects in molecular electronic devices.
abstract: We discuss the effect of an abundant structural element of molecules on the transmission probabilities of molecular electronic devices. We show that an attachment of side chains to a molecular conductor may lead to zero transmission probabilities. The gaps in the transmission-probability appear approximately at the eigenvalues of the isolated side chains, provided that the corresponding eigenstates are not localized away from the molecular conductor. Simple Hückel-type calculations serve to illustrate the described effect. Furthermore, we show that complex transmission-probability curves, obtained with Kohn-Sham density-functional theory, also exhibit the described side-chain effect.
authors.affiliation: Département de Chimie, Université de Montréal, CP 6128 Succursale A, Montréal, Québec H3C 3J7, Canada. matthias.ernzerhof@umontreal.ca
authors.forename: Matthias
authors.initials: M
authors.lastname: Ernzerhof
authors.forename: Min
authors.initials: M
authors.lastname: Zhuang
authors.forename: Philippe
authors.initials: P
authors.lastname: Rocheleau