Výsledky vyhledávání

Report

Molecular Dynamics of Spin Crossover: the (P,T) phase diagram of [Fe(PM-BIA)2(NCS)2]

Autor: Marbeuf, A., Négrier, P., Matar, S. F., Kabalan, L., Létard, J. F., Guionneau, P.

The spin crossover properties and the domains of existence of the different phases for the [Fe(PM-BIA)2(NCS)2] complex are obtained from combining DFT and classical molecular dynamics (MD). The potential energy surfaces expressed in the Morse form fo

Externí odkaz: http://arxiv.org/abs/1301.4568

Zobrazit plný text záznamu

Report

Molecular and all solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)$_6$] (M = V, Ni) complexes

Autor: Kabalan, L., Matar, S. F., Desplanches, C., Létard, J. F., Zakhour, M.

A study at both the molecular and extended solid level in the framework DFT is carried out for KM[Cr(CN)$_6$] (M = V, Ni). From molecular calculations, the exchange parameters J are obtained, pointing to the expected magnetic ground states, i.e., ant

Externí odkaz: http://arxiv.org/abs/0802.3619

Zobrazit plný text záznamu

Report

Ab initio molecular and solid state studies of Fe$^{II}$ spin cross-over system [Fe(btz)$_2$(NCS)$_2$

Autor: Kabalan, L., Matar, S. F., Zakhour, M., Létard, J. F.

Publikováno v: Z. Naturforschung B vol 63 154-160 (2008)

Ab initio computations within the density functional theory are reported for the spin cross-over complex, [Fe(btz)$_{2}$(NCS)$_{2}$], where 3d$^6$ Fe$^{II}$ is characterized by High Spin (HS t$_{2g}^4$, e$_g^2$) and Low Spin (LS t$_{2g}^6$, e$_g^0$)

Externí odkaz: http://arxiv.org/abs/0710.2439

Zobrazit plný text záznamu