Chemisorption-induced spin symmetry breaking in gold clusters and the onset of paramagnetism in capped gold nanoparticles

We present a simple model to describe the induction of magnetic behavior on gold clusters upon chemisorption of one organic molecule with different chemical linkers. In particular, we address the problem of stability of the lowest lying singlet and show that for some linkers there exists a spin symmetry-breaking that lowers the energy and leads to preferential spin density localization on the gold atoms neighboring the chemisorption site. The model is basically an adaptation of the Stoner model for itinerant electron ferromagnetisin to finite clusters and it may have important implications for our understanding of surface magnetisin in larger nanosystems and its relevance to electronic transport in electrode-molecule interfaces.