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Vibrational properties of Ti3C2 and Ti3C2T2 (T = O, F, OH) monosheets by first-principles calculations: a comparative study 期刊论文
Physical Chemistry Chemical Physics, 2015, 卷号: 17, 期号: 15, 页码: 9997-10003
作者:  T.;  Wang Hu, J. M.;  Zhang, H.;  Li, Z. J.;  Hu, M. M.;  Wang, X. H.
收藏  |  浏览/下载：244/0  |  提交时间：2015/05/08
Transition-metal Carbides  2-dimensional Titanium Carbide  High  Volumetric Capacitance  Li-ion Batteries  Electronic-properties  Max  Phases  Relative Stability  1st Principles  Ti3alc2  Mxene  
Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of AunM (M=Al and Si, n=1-9) clusters: comparison with pure gold clusters 期刊论文
Journal of Molecular Modeling, 2012, 卷号: 18, 期号: 7, 页码: 3061-3072
作者:  Y. F. Li;  A. J. Mao;  Y. Li;  X. Y. Kuang
收藏  |  浏览/下载：108/0  |  提交时间：2013/02/05
Cluster  Density Functional Theory  Electronic Property  Geometric  Configuration  Relative Stability  Nanoclusters  Spectroscopy  Geometries  Oxidation  Energies  Cations  Silver  Co  
Geometries, stabilities, and electronic properties of gold-magnesium (AunMg) bimetallic clusters 期刊论文
PHYSICS LETTERS A, 2011, 卷号: 375, 期号: 18, 页码: 1877-1882
作者:  Li, Yan-Fang;  Kuang, Xiao-Yu;  Wang, Su-Juan;  Li, Yang;  Zhao, Ya-Ru
收藏  |  浏览/下载：100/0  |  提交时间：2021/02/02
AunMg cluster  Density functional theory  Relative stability  Natural population analysis  
Density functional study of the structural and electronic properties of tetra-aluminum oxide image omitted (3 n 8,=0,-1) clusters 期刊论文
Molecular Physics, 2011, 卷号: 109, 期号: 4, 页码: 603-612
作者:  M. M. Zhong;  X. Y. Kuang;  H. Q. Wang;  H. F. Li;  Y. R. Zhao
Adobe PDF(894Kb)  |  收藏  |  浏览/下载：107/0  |  提交时间：2012/04/13
Aluminum Oxide Clusters  Geometric Structure  Relative Stability  Electronic Property  Molecular-orbital Methods  Al3on-n=1-3 Clusters  Gaussian-basis Sets  Photoelectron-spectroscopy  Conductivity  Alo2  
Geometries, stabilities, and electronic properties of gold-magnesium (Au(n)Mg) bimetallic clusters 期刊论文
Physics Letters A, 2011, 卷号: 375, 期号: 18, 页码: 1877-1882
作者:  Y. F. Li;  X. Y. Kuang;  S. J. Wang;  Y. Li;  Y. R. Zhao
Adobe PDF(428Kb)  |  收藏  |  浏览/下载：114/0  |  提交时间：2012/04/13
Au(n)Mg Cluster  Density Functional Theory  Relative Stability  Natural  Population Analysis  Density-functional Theory  Co Oxidation  Ionization-potentials  Supported Gold  Chemistry  Spectroscopy  Molecules  Elements  Sodium  Anions  
Structural and electronic properties of silver-doped gold clusters Au(n)Ag(v) (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters 期刊论文
Molecular Physics, 2011, 卷号: 109, 期号: 16, 页码: 2057-2068
作者:  P. Lu;  X. Y. Kuang;  A. J. Mao;  Z. H. Wang;  Y. R. Zhao
Adobe PDF(1604Kb)  |  收藏  |  浏览/下载：137/0  |  提交时间：2012/04/13
Silver-doped Gold Cluster  Geometric Structure  Electronic Property  Density Functional Theory  Relative Stability  Density-functional Calculations  Ion Mobility Measurements  Effective  Core Potentials  Molecular Calculations  Photoelectron-spectroscopy  Nanostructures  Transition  Oxidation  Anions  Shape  
Density functional study of the structural and electronic properties of tetra-aluminum oxide [image omitted] (3 n 8,=0,-1) clusters 期刊论文
MOLECULAR PHYSICS, 2011, 卷号: 109, 期号: 4, 页码: 603-612
作者:  Zhong, Ming-Min;  Kuang, Xiao-Yu;  Wang, Huai-Qian;  Li, Hui-Fang;  Zhao, Ya-Ru
收藏  |  浏览/下载：137/0  |  提交时间：2021/02/02
aluminum oxide clusters  geometric structure  relative stability  electronic property  
Structural and electronic properties of silver-doped gold clusters AunAgv (2 <= n <= 10; v=0,+/- 1): comparison with pure gold clusters 期刊论文
MOLECULAR PHYSICS, 2011, 卷号: 109, 期号: 16, 页码: 2057-2068
作者:  Lu, Peng;  Kuang, Xiao-Yu;  Mao, Ai-Jie;  Wang, Zhen-Hua;  Zhao, Ya-Ru
收藏  |  浏览/下载：114/0  |  提交时间：2021/02/02
silver-doped gold cluster  geometric structure  electronic property  density functional theory  relative stability  
Geometries, stabilities, and magnetic properties of Cr@Au-n (n = 1-8) clusters: Density functional theory study 期刊论文
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 2010, 卷号: 389, 期号: 22, 页码: 5216-5222
作者:  Die Dong;  Kuang Xiao-Yu;  Guo Jian-Jun;  Zheng Ben-Xia
收藏  |  浏览/下载：86/0  |  提交时间：2021/02/02
AunCr clusters  Geometrical structure  Relative stability  Magnetic property  
Geometries, stabilities, and magnetic properties of Cr@Au(n) (n = 1-8) clusters: Density functional theory study 期刊论文
Physica a-Statistical Mechanics and Its Applications, 2010, 卷号: 389, 期号: 22, 页码: 5216-5222
作者:  D. Die;  X. Y. Kuang;  J. J. Guo;  B. X. Zheng
Adobe PDF(648Kb)  |  收藏  |  浏览/下载：101/0  |  提交时间：2012/04/13
Au(n)Cr Clusters  Geometrical Structure  Relative Stability  Magnetic  Property  Effective Core Potentials  Molecular Calculations  Approximation  Gold