Mechanism for tautomerization induced conductance switching of naphthalocyanin molecule
2009 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 95, no 18Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2009. Vol. 95, no 18
density functional theory, isomerisation, organic compounds, scanning tunneling microscope, total-energy calculations, wave, basis-set, conformational-changes, single molecules, atom-transfer
IdentifiersURN: urn:nbn:se:kth:diva-18948DOI: 10.1063/1.3224186ISI: 000271666800036ScopusID: 2-s2.0-71049191107OAI: oai:DiVA.org:kth-18948DiVA: diva2:336995
QC 201005252010-08-052010-08-052011-05-24Bibliographically approved