Mechanism for tautomerization induced conductance switching of naphthalocyanin molecule

• Reaction mechanism for tautomerization process of a single naphthalocyanin molecule has been studied using density functional theory. It is found that tautomerization of the naphthalocyanin molecule is not a concerted reaction, but a step-wise process in that one hydrogen atom transfers after another. A stable intermediate state and the possible transition state of the reaction processes have been located. The occurrence of the intermediate state suggests that the tautomerization induced conductance switching involves four conductance states with different conductances, and the earlier proposed two-state system model is not valid.

Nyckelord

density functional theory

isomerisation

organic compounds

scanning tunneling microscope

total-energy calculations

wave

basis-set

conformational-changes

single molecules

atom-transfer

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