Mechanism for tautomerization induced conductance switching of naphthalocyanin molecule

作者：Fu Qiang; Yang Jinlong; Luo Yi^*

来源：Applied Physics Letters, 2009, 95(18): 182103.

DOI：10.1063/1.3224186

• density functional theory
• isomerisation
• organic compounds

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.

• 出版日期2009-11-2
• 单位中国科学技术大学