Abstract
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, such as Au3 and Au13, and π-radical hybrid model systems were examined using the hybrid DFT method.
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