Iron(II) and Iron(III) Spin Crossover: Toward an Optimal Density Functional
نویسندگان
چکیده
منابع مشابه
Cooperativity of Spin Crossover Complexes: Combining Periodic Density Functional Calculations and Monte Carlo Simulation.
The total enthalpies of the 16 different spin configurations that can be realized in the unit cell of the archetype spin crossover complex [Fe(phen)2(NCS)2] (phen = 1,2-phenanthroline) were calculated, applying periodic density functional theory combined with the Hubbard model and the Grimme-D2 dispersion correction (DFT+U+D2). The obtained enthalpy differences between the individual spin configu...
متن کاملCooperativity of Spin Crossover Complexes: Combining Periodic Density Functional Calculations and Monte Carlo Simulations
The total enthalpies of the 16 different spin configurations that can be realized in the unit cell of the archetype spin crossover complex [Fe(phen)2(NCS)2] (phen = 1,2-phenanthroline) were calculated, applying periodic density functional theory combined with the Hubbard model and the Grimme-D2 dispersion correction (DFT+U+D2). The obtained enthalpy differences between the individual spin confi...
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We present a novel functional for spin-density-functional theory aiming at the description of noncollinear magnetic structures. The construction of the functional employs the spin-spiral-wave state of the uniform electron gas as reference system. We show that the functional depends on transverse gradients of the spin magnetization; i.e., in contrast with the widely used local spin density appro...
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Octahedral Fe(2+) molecules are particularly interesting as they often exhibit a spin-crossover transition. In spite of the many efforts aimed at assessing the performances of density functional theory for such systems, an exchange-correlation functional able to account accurately for the energetic of the various possible spin-states has not been identified yet. Here, we critically discuss the ...
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K. Capelle,1,2 G. Vignale,3 and C. A. Ullrich3 1Centro de Ciências Naturais e Humanas, Universidade Federal do ABC (UFABC), Santo André 09210-170, SP, Brazil 2Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos 13560-970, SP, Brazil 3Department of Physics and Astronomy, University of Missouri–Columbia, Columbia, Missouri 65211, USA Received 9 November 2009; revised manuscri...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2018
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.8b02027