Theoretical studies of magnetic interaction in π-radical thiol and Gold hybrid systems

Nanoscale magnetic material is becoming an important topic in nanoscience and magnetism. Especially, gold nanoparticles chemisorbed by alkanethiols have drawn much attention due to the size effect on their electronic structure. However, magnetic interaction of gold nanoparticles derivatized by magnetically active ligands has not been investigated in detail. In order to elucidate the magnetic interaction in gold nanoparticles chemisorbed by alkanethiol systems, small gold cluster and π-radical hybrid model systems were examined using the hybrid DFT method. In this research, the effective exchange integrals (Jab) of model systems were calculated for qualitative understanding of the intramolecular magnetic interaction. From these calculations, it was found that there was a possibility of controlling the magnetic interaction of these hybrid model systems using electron/hole doping.