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 ferromagnetism to finite clusters and it may have important implications for our understanding of surface magnetism in larger nanosystems and its relevance to electronic transport in electrode-molecule interfaces.
Gonzalez
Carlos
C
NIST Center for Theoretical and Computational Nanosciences, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA. carlos.gonzalez@nist.gov
Simón-Manso
Yamil
Y
Marquez
Manuel
M
Mujica
Vladimiro
V