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Density Functional Theory Studies of the Magnetostructural Correlations in the Cyano‐Bridged Mo 2 Ni and Mo 2 Ni 3 Systems
Author(s) -
Zhang YiQuan,
Luo ChengLin
Publication year - 2008
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.200800017
Subject(s) - chemistry , density functional theory , ferromagnetism , coupling (piping) , series (stratigraphy) , k nearest neighbors algorithm , metal , computational chemistry , condensed matter physics , physics , mechanical engineering , paleontology , organic chemistry , biology , artificial intelligence , computer science , engineering
A theoretical density functional study of the magnetostructural correlations in a series of cyano‐bridged MoNi systems is presented. Our calculations by two approaches with several local density approximations (LDAs) and generalized gradient approximations (GGAs) show that: (1) the influence of the next‐nearest‐neighbor MoMo interactions on the MoNi interactions can be omitted; (2) the MoNi interactions strengthen with an increase in the Ni–N brid –C brid angle in the range 135° to 175° for all the functionals; (3) increasing the number of exchange coupling interactions from one to two will decrease the ferromagnetic MoNi interactions, but the influence of further increasing the number of exchange coupling interactions from two to three or four on the MoNi interactions is very small, because the peripheral units do not surround the same central metal ion in the MoNi systems that we investigated. Kahn's theory was used to interpret the above results.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)