Abstract
The intra- and the inter-chain magnetic interactions in [Ni(chxn) 2Br]Br 2, which is one of the typical one-dimensional (1-D) MX complexes are examined by using an unrestricted hybrid DFT (UB3LYP) method. Calculated effective exchange integral ( J) value along the 1-D chain is 2 J Intra = −4016 K and is close to an experimental result (−3600 K). On the other hand, a very weak anti-ferromagnetic inter-chain interaction through Br − ions is observed. The value is estimated to be 2 J Inter = −2 to −6 K. In addition to the J values, transfer integral ( t), on-site Coulomb repulsion ( U) and charge transfer energy ( E CT) values along the 1-D chain are also estimated to be 0.46, 2.46 and 0.6 eV, respectively.
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