Conductance switching of a phthalocyanine molecule on an insulating surface

Abstract

We study the electron transport through the double-barrier junction consisted of the phthalocyanine molecule adsorbed on a NaCl bilayer on a metal substrate and the STM tip from first principles. The hydrogen tautomerization reaction happened in the molecule changes the spatial extensions of the molecular π orbitals under the tip, leading to junction conductance switching. Shifting the molecule to locate on different ions also varies the conductance. The transport channels of the tautomers on different adsorbed sites are identified.

Keywords

first-principles calculations / double-barrier junction / NaCl bilayer / tautomerization / molecular electronics

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Higher Education Press and Springer-Verlag Berlin Heidelberg