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

Andrea Salguero, L. ; Jeschke, Harald O. ; Rahaman, Badiur ; Saha-Dasgupta, Tanusri ; Buchsbaum, Christian ; Schmidt, Martin U. ; Valenti, Roser (2007) Cu-based metalorganic systems: an ab initio study of the electronic structure New Journal of Physics, 9 . pp. 26-256. ISSN 1367-2630

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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-½ 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-½ 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 of adding H2O and NH3 molecules in the structure which change the local coordination of the Cu(II) ions. With the Nth order muffin tin orbital (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.

Item Type:Article
Source:Copyright of this article belongs to Institute of Physics.
ID Code:65101
Deposited On:15 Oct 2011 11:57
Last Modified:15 Oct 2011 11:57

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