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.
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Ernzerhof et al. (2005) studied this question.
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