Ab-initio study on the mechanism of electron conductivity of In-O=C compounds

摘要

Ab-initio molecular orbital,density functional theory and configuration interaction calculations have been carried out for indium-carbonyl compounds,such as acetone-In,1,8-naphthalic anhydride-In_2 and 3,4,9,10-perylene tetracarboxylic dianhydride-In4,in order to shed light on the mechanism of electronic conductivity in the molecular devices.It was found that the electronic state of these complexes at the ground state is composed of ion pair states expressed approximately by(C=O~(delta-))(In~(delta+)).On the other hand,the interaction at the first excited state was changed to a van der Waals interaction.Namely,the electron returned again to the In by electronic excitation.The second excited state is attributed to internal excitation within the carbonyl anion,while the charge on the In was close to neutral.