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

L. Andrea Salguero, Harald O. Jeschke, Badiur Rahaman, Tanusri Saha-Dasgupta, Christian Buchsbaum, Martin U. Schmidt, Roser Valentí

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


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 (NH 2) and (ii) an electron withdrawing group (CN), while the other modification consisted of adding H 2O and NH 3 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.

Original languageEnglish
Article numberA26
JournalNew Journal of Physics
Publication statusPublished - Feb 13 2007
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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