Using calculations from first principles, we herein consider the bond made between thiolat e with a range of different Au clusters, with a particular focus on the spin moments inv olved in each case. For odd number of gold atoms, the clusters show a spin moment of 1.~ μB. The variation of spin moment with particle size is particularly dramatic, with t he spin moment being zero for even numbers of gold atoms. This variation may be linked w ith changes in the odd-even oscillations that occur with the number of gold atoms, and is associated with the formation of a S-Au bond. This bond leads to the presence of an extra electron that is mainly sp in character in the gold part. Our results sugg est that any thiolate-induced magnetism that occurs in gold nanoparticles may be locali zed in a shell below the surface, and can be controlled by modifying the coverage of the thiolates.
@article{arxiv.1101.4109,
title = {sp magnetism in clusters of gold-thiolates},
author = {A. Ayuela and P. Crespo and M. A. García and A. Hernando and P. M. Echenique},
journal= {arXiv preprint arXiv:1101.4109},
year = {2015}
}