Tuning the Magnetic Properties of the High-Spin Molecular Cluster Fe8

Magnetostructural Correlation for High-Nuclearity Iron(III)/Oxo Complexes and Application to Fe5, Fe6, and Fe8 Clusters

“…The DFT calculations using the PBE and B3LYP functionals give overall good agreement with the MSC J pred (particularly B3LYP), but the ferromagnetic (F) values for the J 18 ( J bb ) interaction are unrealistic for oxo-bridged high-spin Fe III , as discussed in detail elsewhere . The experimental J exp values, obtained from simulations of experimental χ M T vs T data, are in fair agreement with the DFT/ZILSH and MSC J pred for the J A and J B interactions, but they give J C values that are far too strong by a factor of 2; values of −70 cm –1 are simply unrealistic for an Fe 2 pair in a cluster bridged by a μ 3 -O 2– ion and would be more consistent with the shorter Fe–O bonds in a dinuclear Fe III 2 complex bridged by a single μ-O 2– ion, as seen in the GL and WG studies.…”

“… a Adapted from the table reported by O’Brien and O’Callaghan. The subgroups J bb , J A , J B , and J C result from imposing the virtual D 2 symmetry of the molecule. b From a simulation of the experimental χ M T vs T data; converted to the = −2 JŜ i · Ŝ j convention c From the new MSC of eq . …”

“… b From a simulation of the experimental χ M T vs T data; converted to the = −2 JŜ i · Ŝ j convention …”

Magnetostructural Correlation for High-Nuclearity Iron(III)/Oxo Complexes and Application to Fe5, Fe6, and Fe8 Clusters

“…The DFT calculations using the PBE and B3LYP functionals give overall good agreement with the MSC J pred (particularly B3LYP), but the ferromagnetic (F) values for the J 18 ( J bb ) interaction are unrealistic for oxo-bridged high-spin Fe III , as discussed in detail elsewhere . The experimental J exp values, obtained from simulations of experimental χ M T vs T data, are in fair agreement with the DFT/ZILSH and MSC J pred for the J A and J B interactions, but they give J C values that are far too strong by a factor of 2; values of −70 cm –1 are simply unrealistic for an Fe 2 pair in a cluster bridged by a μ 3 -O 2– ion and would be more consistent with the shorter Fe–O bonds in a dinuclear Fe III 2 complex bridged by a single μ-O 2– ion, as seen in the GL and WG studies.…”

“… a Adapted from the table reported by O’Brien and O’Callaghan. The subgroups J bb , J A , J B , and J C result from imposing the virtual D 2 symmetry of the molecule. b From a simulation of the experimental χ M T vs T data; converted to the = −2 JŜ i · Ŝ j convention c From the new MSC of eq . …”

“… b From a simulation of the experimental χ M T vs T data; converted to the = −2 JŜ i · Ŝ j convention …”

Fe57NMR and relaxation by strong collision in the tunneling regime in the molecular nanomagnet Fe8

“…͑2͒ with all levels up to m = ±5 ͑dotted line͒. 40,63 As expected, the Bloch T 3/2 law based on spin wave theory does not apply to nanosize molecular magnets. 41,64 The agreement with the cases ͑ii͒ and ͑iii͒ is quite good with the exception of the last higher temperature three points.…”

Detailed single-crystal EPR line shape measurements for the single-molecule magnetsFe8BrandMnHill1, Maccagnano2, Park3 et al. 2002Phys. Rev. B

“…refs [8,31,32,33,34]). Careful consideration concerning the coupling of radiation to and from the cavity (via waveguide), combined with the ability to study very small samples, eliminates problems associated with standing waves in the sample probe [52].…”

Magnetostructural Correlation for High-Nuclearity Iron(III)/Oxo Complexes and Application to Fe5, Fe6, and Fe8 Clusters

“…The DFT calculations using the PBE and B3LYP functionals give overall good agreement with the MSC J pred (particularly B3LYP), but the ferromagnetic (F) values for the J 18 ( J bb ) interaction are unrealistic for oxo-bridged high-spin Fe III , as discussed in detail elsewhere . The experimental J exp values, obtained from simulations of experimental χ M T vs T data, are in fair agreement with the DFT/ZILSH and MSC J pred for the J A and J B interactions, but they give J C values that are far too strong by a factor of 2; values of −70 cm –1 are simply unrealistic for an Fe 2 pair in a cluster bridged by a μ 3 -O 2– ion and would be more consistent with the shorter Fe–O bonds in a dinuclear Fe III 2 complex bridged by a single μ-O 2– ion, as seen in the GL and WG studies.…”

“… a Adapted from the table reported by O’Brien and O’Callaghan. The subgroups J bb , J A , J B , and J C result from imposing the virtual D 2 symmetry of the molecule. b From a simulation of the experimental χ M T vs T data; converted to the = −2 JŜ i · Ŝ j convention c From the new MSC of eq . …”

“… b From a simulation of the experimental χ M T vs T data; converted to the = −2 JŜ i · Ŝ j convention …”

Fe57NMR and relaxation by strong collision in the tunneling regime in the molecular nanomagnet Fe8

“…͑2͒ with all levels up to m = ±5 ͑dotted line͒. 40,63 As expected, the Bloch T 3/2 law based on spin wave theory does not apply to nanosize molecular magnets. 41,64 The agreement with the cases ͑ii͒ and ͑iii͒ is quite good with the exception of the last higher temperature three points.…”

Detailed single-crystal EPR line shape measurements for the single-molecule magnetsFe8BrandMnHill1, Maccagnano2, Park3 et al. 2002Phys. Rev. B

“…refs [8,31,32,33,34]). Careful consideration concerning the coupling of radiation to and from the cavity (via waveguide), combined with the ability to study very small samples, eliminates problems associated with standing waves in the sample probe [52].…”

Magnetostructural Correlation for High-Nuclearity Iron(III)/Oxo Complexes and Application to Fe5, Fe6, and Fe8 Clusters

“…The DFT calculations using the PBE and B3LYP functionals give overall good agreement with the MSC J pred (particularly B3LYP), but the ferromagnetic (F) values for the J 18 ( J bb ) interaction are unrealistic for oxo-bridged high-spin Fe III , as discussed in detail elsewhere . The experimental J exp values, obtained from simulations of experimental χ M T vs T data, are in fair agreement with the DFT/ZILSH and MSC J pred for the J A and J B interactions, but they give J C values that are far too strong by a factor of 2; values of −70 cm –1 are simply unrealistic for an Fe 2 pair in a cluster bridged by a μ 3 -O 2– ion and would be more consistent with the shorter Fe–O bonds in a dinuclear Fe III 2 complex bridged by a single μ-O 2– ion, as seen in the GL and WG studies.…”

“… a Adapted from the table reported by O’Brien and O’Callaghan. The subgroups J bb , J A , J B , and J C result from imposing the virtual D 2 symmetry of the molecule. b From a simulation of the experimental χ M T vs T data; converted to the = −2 JŜ i · Ŝ j convention c From the new MSC of eq . …”

“… b From a simulation of the experimental χ M T vs T data; converted to the = −2 JŜ i · Ŝ j convention …”

Fe57NMR and relaxation by strong collision in the tunneling regime in the molecular nanomagnet Fe8

“…͑2͒ with all levels up to m = ±5 ͑dotted line͒. 40,63 As expected, the Bloch T 3/2 law based on spin wave theory does not apply to nanosize molecular magnets. 41,64 The agreement with the cases ͑ii͒ and ͑iii͒ is quite good with the exception of the last higher temperature three points.…”

Detailed single-crystal EPR line shape measurements for the single-molecule magnetsFe8BrandMnHill1, Maccagnano2, Park3 et al. 2002Phys. Rev. B

“…refs [8,31,32,33,34]). Careful consideration concerning the coupling of radiation to and from the cavity (via waveguide), combined with the ability to study very small samples, eliminates problems associated with standing waves in the sample probe [52].…”