Cu-based metalorganic systems: an ab initio study of the electronic structure

Details Cu-based metalorganic systems: an ab initio study of the electronic structure Cu-based metalorganic systems: an ab initio study of the electronic structure

2006-02-27

arxiv.org/abs/cond-mat/0602633v3

New J. Phys. 9, 26 (2007)

Physics

Condensed Matter

Materials Science

18 pages, 11 figures, final version

Scientific paper

10.1088/1367-2630/9/2/026

Within a first principles framework, we study the electronic structure of the recently synthesized polymeric coordination compound Cu(II)-2,5-bis(pyrazol-1-yl)-1,4-dihydroxybenzene (CuCCP), which has been suggested to be a good realization of a Heisenberg spin-1/2 chain with antiferromagnetic coupling. By using a combination of classical with ab initio quantum mechanical methods, we design on the computer reliable modified structures of CuCCP aimed at studying effects of Cu-Cu coupling strength variations on this spin-1/2 system. For this purpose, we performed two types of modifications on CuCCP. In one case, we replaced H in the linker by i) an electron donating group (NH2) and ii) an electron withdrawing group (CN), while the other modification consisted in adding H2O and NH3 molecules in the structure which change the local coordination of the Cu(II) ions. With the NMTO-downfolding method we provide a quantitative analysis of the modified electronic structure and the nature of the Cu-Cu interaction paths in these new structures and discuss its implications for the underlying microscopic model.

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