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【期刊论文】Geometric and electronic structure of PbNa 6 clusters
邓开明, Yang Jinlong Deng Kaiming Xiao Chuanyun Wang Kelin
PHYSICAL REVIEW B VOLUME 55, NUMBER 19 15 MAY 1997-I,-0001,():
-1年11月30日
Local spin-density-functional calculations are performed to study the geometric and electronic structure of PbNa6 clusters. Three possible isomeric structures are examined. Both the electronic and the geometric factors are shown to be important to the stabilization of the cluster and the most stable structure is found to be a tricapped tetrahedron. The electronic structure of this cluster indicates that the metallic bonding interaction of delocalized electrons is responsible for the exceptional stability of the cluster.
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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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【期刊论文】A theoretical study of the Y4O cluster
邓开明, Bing Dai a, Kaiming Deng b, Jinlong Yang a, *
Chemical Physics Letters 364(2002)188-195,-0001,():
-1年11月30日
Density functional theory (DFT) calculations are performed to study the Y4O molecule in its neutral, anionic, and cationic states. The equilibrium geometries of Y4O, Y4Oˉ, and Y4O+ are trigonal bi-pyramids. The ground states of Y4O, Y4Oˉ, and Y4O+ are triplet (3A1), doublet (2A00), and doublet (2A0), respectively. Time-dependent DFT is used to calculate the excited states. A theoretical assignment for the features in the experimental photoelectron spectrum is given. All results obtained are in good agreement with the available experimental data.
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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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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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