Design of molecular wires based on one-dimensional coordination polymers

被引：25

作者：

Alexandre, Simone S.

Soler, Jose M.

Sanz Miguel, Pablo J.

Nunes, R. W.

Yndurain, Felix

Gomez-Herrero, Julio

Zamora, Felix

机构：

[1] Univ Fed Minas Gerais, Dept Fis, BR-31270901 Belo Horizonte, MG, Brazil

[2] Univ Autonoma Madrid, Dept Fis Mat Condensada, E-28049 Madrid, Spain

[3] Univ Autonoma Madrid, Dept Quim Inorgan, E-28049 Madrid, Spain

来源：

APPLIED PHYSICS LETTERS | 2007年 / 90卷 / 19期

关键词：

D O I：

10.1063/1.2737371

中图分类号：

O59 [应用物理学];

学科分类号：

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. (C) 2007 American Institute of Physics.

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页数：3

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