Intercluster Reactivity of Metalloaromatic and Antiaromatic Compounds and Their Applications in Molecular Electronics: A Theoretical Investigation

摘要

Local reactivity descriptors,such as the condensed local softness and Fukui function,have been employed to investigate the intercluster reactivity of the metalloaromatic (Al_4Li~- and Al_4Na~-) and antiaromatic (Al_4Li_4 and Al_4Na_4) compounds. We have used the concept of group softness and group Fukui function to characterize the strength of the nucleophilicity (ability to donate electrons) of the A1_4 unit in these compounds. The aim of this work is to understand the enhanced efficiency of the electron injection of the Al-Li cathode in the organic light emitting diode due to the formation of Al-Li clusters at the interface. Our analysis shows that the A1_4 unit of the Al_4Li~- cluster has the highest nucleophilicity compared to the other clusters. Hence,we believe that the formation of the Al_4Li~- type of metalloaromatic clusters would be responsible for the increase in the efficiency of the electron injection of the Al-Li cathode.