已为您找到该学者10条结果 成果回收站
【期刊论文】Excited states of the 3d transition metal monoxides
邓开明, Bing Dai Kaiming Deng Jinlong Yang a) and Qingshi Zhu
JOURNAL OF CHEMICAL PHYSICS VOLUME 118, NUMBER 21 1 JUNE 2003,-0001,():
-1年11月30日
The electron affinities and low-lying excited states of all the 3d transition metal monoxide molecules are studied using the density functional theory (DFT) and time-dependent (TD) DFT method. The calculated results are compared with the available theoretical ones and used to assign the features of these monoxides in photoelectron spectroscopies. It shows that TDDFT, by and large, can be used to get good results for the excited states of the open-shell transition metal oxides. The effect of basis sets on the calculated results is also discussed.
-
71浏览
-
0点赞
-
0收藏
-
0分享
-
139下载
-
0
-
引用
【期刊论文】Electronic structure and Compton profile of CaH2
邓开明, Chuan-Yun Xiao†‡, Jin-Long Yang, Kai-Ming Deng†§, Zu-He Bian|| and Ke-Lin Wang§
J Phys.: Condens. Matter 6(1994)8539-8547. Printed in the Ukv,-0001,():
-1年11月30日
First-principles studies are cartied out on the electronic structure aed Compton profile for the low-synmmetry system of calcium dihydride using the discrete variational local-density-funational method with embedded cluster model. The results demonstrate that, with the ionic bonding picture, experimental data from photoelectron spectroscopy with both x-rays and synchrotron radiation and from Compton profile measurernents can be reasonably understood. Based on the bonding chacter revealed in the electronic stntcture, we suggest that CaHz doped with a monovalent element could be a superconductor.
-
70浏览
-
0点赞
-
0收藏
-
0分享
-
47下载
-
0
-
引用
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.
-
55浏览
-
0点赞
-
0收藏
-
0分享
-
114下载
-
0
-
引用
【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.
-
45浏览
-
0点赞
-
0收藏
-
0分享
-
79下载
-
0
-
引用
【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.
-
41浏览
-
0点赞
-
0收藏
-
0分享
-
92下载
-
0
-
引用