Electronic and Magnetic Structure of Transition-Metal Carbodiimides by Means of GGA+UTheory
نویسندگان
چکیده
منابع مشابه
Synthesis, crystal-structure determination and magnetic properties of two new transition-metal carbodiimides: CoNCN and NiNCN.
Synthesis, structure determination, and magnetic properties are reported for the metastable and crystal-chemically isotypic phases cobalt carbodiimide, CoNCN, and nickel carbodiimide, NiNCN, adopting the hexagonal system and space group P63/mmc (NiAs type) with interatomic distances of Co-N = 2.17 Angstrom and Ni-N = 2.12 Angstrom and an octahedral coordination of the transition-metal ions; the...
متن کاملElectronic Spectra and Electronic Structure of Transition Metal Molecules
The transition metals are known for their chemical diversity, being capable of exhibiting a wide variety of oxidation states and modes of chemical bonding. The ability to engage in a wide range of chemical bonding modes makes the transition metals excellent agents of catalysis while simultaneously making their theoretical description quite challenging. The computational challenges are particula...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2010
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp1081033