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邓开明, Anna S. Gardberg, Kaiming Deng, D. E. Ellis, and James A. Ibers*
J. AM. CHEM. SOC. 2002, 124, 5476-5480,-0001,():
-1年11月30日
The compound (Cu (pc)) 3 (ReO4) 2 (pc=phthalocyaninato) has been prepared by electrocrystallization from a p-dichlorobenzene solution of Cu (pc) and [N (n-Bu) 4] [ReO4]. (Cu (pc)) 3 (ReO4) 2 crystallizes with one formula unit in the triclinic space group P1h with cell constants at T=153K of a=12.6202 (6)Å, b=13.7596 (7)Å, c=14.0294 (7)Å, R=64.6376 (9)°, β=64.2570 (9)°, and γ=66.0549 (9)°. The molecular structure comprises a stack of three Cu (pc) rings; the Cu center in each peripheral ring has an attached ReO4 ligand, the Cu-O distance being 2.374 (5)Å. The inter-ring distance is 3.1595 (11)Å. Density functional theory calculations for Cu (pc) (ReO4) and Cu (pc) (ReO4) 2 suggest that the ring-Ω states are the source of the electron donation to the ligands. Calculations for (Cu (pc)) 3 (ReO4) 2 suggest that the charges on the central and peripheral rings are nearly equal. For all three compounds the basic spin distributions are similar to each other and to those of other Cu (pc) systems. For (Cu (pc)) 3 (ReO4) 2 a localized, rather than an itinerant, description of the magnetism is indicated.
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邓开明, Kaiming Deng, Zenong Ding, and D. E. Ellis*
Inorg. Chem. 2001, 40, 1110-1115,-0001,():
-1年11月30日
Metal-free and copper porphyrazines, [H2pz] and [Cu pz], have been fused at the periphery with molybdocene dithiolene, [Cp2Mo]. The optical, magnetic, and electronic properties of the resulting neutral and cationic complexes are studied, using first-principles density functional theory implemented by the discrete variational method. Analysis of the charge and spin distribution shows that the porphyrazine core is strongly coupled with the peripheral complex. The calculated optical absorption is found to be in reasonable agreement with experimental spectra, lending support to our theoretical model. Under appropriate circumstances one observes interaction of unpaired pins localized in the vicinity of both metal sites. The calculated spin distribution shows that [Cp2Mo] [Cu pz] and [Cp2Mo] [H2pz]+ have a magnetic moment of 1μB while [Cp2Mo] [Cu pz]+ and [Cp2Mo] [H2pz] have no moment, in good agreement with the results of X-band EPR spectra. The Cu-Mo magnetic interaction is antiferromagnetic, being mediated by pyrrol nitrogens, meso nitrogens, carbons, and sulfurs.
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【期刊论文】Magnetic properties of M13 clusters (M=Y, Zr, Nb, Mo, and Tc)
邓开明, Deng Kaiming Yang Jinlong* Xiao Chuanyun Wang Kelin
PHYSICAL REVIEW B VOLUME 54, NUMBER 17 1 NOVEMBER 1996-I,-0001,():
-1年11月30日
The magnetic properties of 13-atom M clusters (M=Y, Zr, Nb, Mo, and Tc) with three possible highsymmetrygeometries have been studied using the discrete-variational local-spin-density-functional method. While the ground states of most transition-metal 13-atom clusters correspond to the icosahedral structure, we found that the cuboctahedral structure is more energetically stable than the icosahedral one for Mo13 and Tc13 clusters. The ground states of all the clusters are shown to be magnetic, but their magnetic moments are not striking.
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【期刊论文】Magnetic properties of icosahedral MRu12 clusters
邓开明, Deng Kaiming†‡, Yang Jinlong†§, Xiao Chuanyunk and Wang Kelin§
J. Phys.: Condens. Matter 9(1997)4925-4930. Printed in the UK,-0001,():
-1年11月30日
The magnetic properties of icosahedral MRu12 clusters are studied using the discretevariational local-spin-density-functional method, where M=V, Cr, Mn, Fe, Co, and Ni. The results show that all of the Ih MRu12 clusters, just like the case for the Ih Ru13 cluster, have double magnetic solutions. In contrast to the moment of 4μB for the Ih Ru13 cluster, the total magnetic moments of the Ih MRu12 clusters, ranging from 1μB to 20μB, have been changed greatly by the substitution of the central Ru atom with M. Among them, the NiRu12 cluster has a giant moment of 20μB. Furthermore, the NiRu12 cluster has nondegenerate ground state and could be expected to be remarkably stable. Therefore, for the purpose of enhancing the magnetic moment of the Ih Ru13 cluster, Ni is a promising candidate as a dopant. Finally, we predict that all the Ih MRu12 clusters except NiRu12 might belong to the class in which the magnetization of the cluster increases with temperature.
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【期刊论文】Magnetic properties of cobalt clusters embedded in a copper matrix
邓开明, Xiao Chuanyun Yang Jinlong Deng Kaiming Wang Kelin
PHYSICAL REVIEW B VOLUME 55, NUMBER 6 1 FEBRUARY 1997-II,-0001,():
-1年11月30日
The magnetic properties of CoN clusters (N=1, 13, 19, and 43) embedded in copper matrix are studied using the discrete-variational local-spin-density-functional method and embedded cluster models. Single Co atom in Cu is found to be nonmagnetic, while all the rest Co clusters in Cu are still magnetic with reduced moments. Cu atoms in granular Co/Cu system reveal similar spin polarizations to Cu atoms in Co/Cu multilayers as manifested in recent x-ray magnetic circular dichroism measurements.
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