Design of molecular wires based on one-dimensional coordination polymers

摘要

The authors report the results of ab initio calculations for the structural and electronic properties of one-dimensional coordination polymers with the general formula [M(6-MP)_2]_n (where 6-MP=6-mercaptopurinate, and M=Mn~Ⅱ, Fe~Ⅱ, Co~Ⅱ, Ni~Ⅱ, and Cu~Ⅱ). A common stable structure, consistent with the experimental data for [Cd(6-MP)_2]_n, is found for all metal cations studied, with the exception of Mn~Ⅱ. Polymers containing Fe~Ⅱ, Ni~Ⅱ, and Co~Ⅱ are found to be ferromagnetic semiconductors, while [Cu(6-MP)_2]_n shows a Peierls-unstable paramagnetic metallic phase that undergoes a transition to a ferromagnetic semiconductor one under small stretching.