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Mostrando ítems 11-20 de 39
Artículo
Metal-Metal Interactions in Trinuclear Copper(II) Complexes [Cu3(RCOO)4(H2TEA)2] and Binuclear [Cu2(RCOO)2(H2TEA)2]. Syntheses and Combined Structural, Magnetic, High-Field Electron Paramagnetic Resonance, and Theoretical Studies
(American Chemical Society, 2015)
The trinuclear [Cu3(RCOO)4(H2TEA)2] copper(II) complexes, where RCOO- = 2-furoate (1), 2-methoxybenzoate (2), and 3-methoxybenzoate (3, 4), as well as dimeric species [Cu2(H2TEA)2(RCOO)2]·2H2O, have been prepared by adding ...
Artículo
Theoretical inspection of the spin-crossover [Fe(tzpy)2(NCS)2] complex on Au(100) surface
(American Institute of Physics, 2021)
We explore the deposition of the spin-crossover [Fe(tzpy)2(NCS)2] complex on the Au(100) surface by means of density functional theory (DFT) based calculations. Two different routes have been employed: low-cost finite ...
Artículo
Ab initio determination of an extended Heisenberg Hamiltonian in CuO2 layers
(Springer Nature, 2001)
Accurate ab initio calculations on embedded Cu4O12 square clusters, fragments of the La2CuO4 lattice, confirm a value of the nearest neighbor antiferromagnetic coupling (J = 124 meV) previously obtained from ab initio ...
Artículo
A convenient decontraction procedure of internally contracted state-specific multireference algorithms
(American Institute of Physics, 2006)
Internally contracted state-specific multireference (MR) algorithms, either perturbative such as CASPT2 or NEVPT2, or nonperturbative such as contracted MR configuration interaction or MR coupled cluster, are computationally ...
Artículo
Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio Cl and DFT calculations
(American Institute of Physics Publising LLC, 2002)
Most interpretations of the magnetic coupling J between two unpaired electrons rest upon simple valence models that involve essentially the ferromagnetic direct exchange contribution, Kab , and the antiferromagnetic ...
Artículo
Effect of on-site Coulomb repulsion term U on the band-gap states of the reduced rutile (110) TiO2 surface
(American Physical Society, 2008)
We present a study concerning the effect of the on site d-d Coulomb interaction energy U on the band-gap states of nonstoichiometric rutile 110 TiO2 surface. As well known, the excess electrons resulting from the formation ...
Artículo
Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited
(American Institute of Physics Publising LLC, 2009)
In magnetic coordination compounds and solids the magnetic orbitals are essentially located on metallic centers but present some delocalization tails on adjacent ligands. Mean field variational calculations optimize this ...
Artículo
Spin-state-dependent electrical conductivity in single-walled carbon nanotubes encapsulating spin-crossover molecules
(Springer Nature, 2021)
Spin crossover (SCO) molecules are promising nanoscale magnetic switches due to their ability to modify their spin state under several stimuli. However, SCO systems face several bottlenecks when downscaling into nanoscale ...
Artículo
Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems
(American Institute of Physics Publising LLC, 2000)
The nature of magnetic interactions and electron transfer processes in La22xSrxCuO4 systems are studied, by means of an ab initio embedded cluster model approach, using a difference dedicated configuration interaction ...
Artículo
Analysis of the Magnetic Exchange Interactions in Yttrium(III) Complexes Containing Nitronyl Nitroxide Radicals
(American Chemical Society, 2017)
We report a combined theoretical and experimental investigation of the exchange interactions governing the magnetic behavior of a series of nitronyl nitroxide (NIT)-based Y(III) complexes, i.e., Y(hfac)3(NIT-R)2 with R = ...