Intercluster reactivity of metalloaromatic and antiaromatic compounds and their applications in molecular electronics: A theoretical investigation

Local reactivity descriptors, such as the condensed local softness and Fukui function, have been employed to investigate the intercluster reactivity of the metalloaromatic (Al4Li- and Al4Na-) and antiaromatic (Al4Li4 and Al4Na4) 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 Al-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 Al-4 unit of the Al4Li- cluster has the highest nucleophilicity compared to the other clusters. Hence, we believe that the formation of the Al4Li(-) type of metalloaromatic clusters would be responsible for the increase in the efficiency of the electron injection of the Al-Li cathode.