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科研机构
金属研究所 [13]
内容类型
期刊论文 [13]
发表日期
2012 [2]
2011 [5]
2010 [6]
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Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au (n) (n=1-9) clusters: comparison with pure gold clusters
期刊论文
Journal of Molecular Modeling, 2012, 卷号: 18, 期号: 1, 页码: 275-283
Y. R. Zhao
;
X. Y. Kuang
;
B. B. Zheng
;
S. J. Wang
;
Y. F. Li
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2013/02/05
Be-Au cluster
Geometric configuration
Density functional method
photoelectron-spectroscopy
exchange-energy
au
anions
ag
cu
approximation
potentials
transition
molecules
Equilibrium geometries, stabilities, and electronic properties of the cationic AunBe+ (n=1-8) clusters: comparison with pure gold clusters
期刊论文
Journal of Molecular Modeling, 2012, 卷号: 18, 期号: 8, 页码: 3553-3562
P. Shao
;
X. Y. Kuang
;
Y. R. Zhao
;
Y. F. Li
;
S. J. Wang
收藏
  |  
浏览/下载:25/0
  |  
提交时间:2013/02/05
AunBe+ cluster
Density functional method
Geometrical configuration
ground-state
beryllium dimer
co oxidation
transition
chemistry
polarizabilities
au-n(+)
atoms
be-2
cs
Structural, electronic and magnetic properties of gold cluster doped with calcium: Au(n)Ca (n=1-8)
期刊论文
Molecular Physics, 2011, 卷号: 109, 期号: 2, 页码: 315-323
P. Shao
;
X. Y. Kuang
;
Y. R. Zhao
;
H. Q. Wang
;
Y. F. Li
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2012/04/13
Au(n)Ca clusters
geometrical configuration
density function method
bonding properties
basis-set
potentials
transition
molecules
anions
atoms
Ab initio calculation of the geometric, electronic and magnetic properties of neutral and anionic Au(n)Pd (n=1-9) clusters
期刊论文
Molecular Physics, 2011, 卷号: 109, 期号: 11, 页码: 1485-1494
M. Ai-Jie
;
K. Xiao-Yu
;
C. Gang
;
Z. Ya-Ru
;
L. Yan-Fang
;
L. Peng
;
Z. Chi
收藏
  |  
浏览/下载:19/0
  |  
提交时间:2012/04/13
neutral and anionic Au(n)Pd clusters
geometrical configuration
density
function method
generalized gradient approximation
photoelectron-spectroscopy
palladium clusters
gold nanoclusters
metal-clusters
exchange
nanoparticles
molecules
chemistry
au-n(-)
Geometries, stabilities, and electronic properties of Pt-group-doped gold clusters, their relationship to cluster size, and comparison with pure gold clusters
期刊论文
Physical Chemistry Chemical Physics, 2011, 卷号: 13, 期号: 21, 页码: 10119-10130
S. J. Wang
;
X. Y. Kuang
;
C. Lu
;
Y. F. Li
;
Y. R. Zhao
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2012/04/13
effective core potentials
density-functional theory
ab-initio
molecular calculations
photoelectron-spectroscopy
au
ni
alloys
anions
cu
Ab initio calculation of the geometric, electronic and magnetic properties of neutral and anionic AunPd (n=1-9) clusters
期刊论文
MOLECULAR PHYSICS, 2011, 卷号: 109, 期号: 11, 页码: 1485-1494
作者:
Ai-Jie, Mao
;
Xiao-Yu, Kuang
;
Gang, Chen
;
Ya-Ru, Zhao
;
Yan-Fang, Li
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2021/02/02
neutral and anionic AunPd clusters
geometrical configuration
density function method
Structural, electronic and magnetic properties of gold cluster doped with calcium: AunCa (n=1-8)
期刊论文
MOLECULAR PHYSICS, 2011, 卷号: 109, 期号: 2, 页码: 315-323
作者:
Shao, Peng
;
Kuang, Xiao-Yu
;
Zhao, Ya-Ru
;
Wang, Huai-Qian
;
Li, Yan-Fang
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2021/02/02
AunCa clusters
geometrical configuration
density function method
Density functional theory study of AunMn(n=1-8) clusters
期刊论文
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2010, 卷号: 71, 期号: 5, 页码: 770-775
作者:
Die Dong
;
Kuang Xiao-Yu
;
Guo Jian-Jun
;
Zheng Ben-Xia
收藏
  |  
浏览/下载:8/0
  |  
提交时间:2021/02/02
Nanostructures
Ab initio calculations
Magnetic properties
Density functional theory study of AunMn(n=1-8) clusters
期刊论文
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2010, 卷号: 71, 期号: 5, 页码: 770-775
作者:
Die Dong
;
Kuang Xiao-Yu
;
Guo Jian-Jun
;
Zheng Ben-Xia
收藏
  |  
浏览/下载:9/0
  |  
提交时间:2021/02/02
Nanostructures
Ab initio calculations
Magnetic properties
A first-principles study of the catalytic mechanism of the dehydriding reaction of LiNH2 through adding Ti catalysts
期刊论文
CHINESE PHYSICS B, 2010, 卷号: 19, 期号: 4, 页码: 6
作者:
Zhang Hui
;
Liu Gui-Li
;
Qi Ke-Zhen
;
Zhang Guo-Ying
;
Xiao Ming-Zhu
收藏
  |  
浏览/下载:12/0
  |  
提交时间:2021/02/02
LiNH2
first-principles calculation
dehydrogenating properties
Ti catalytic mechanism
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