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Pressure-induced structural transition of OsN2 and effect of metallic bonding on its hardness 期刊论文
EPL, 2011, 卷号: 95, 期号: 6, 页码: 6
作者:  Wang, Zhen-Hua;  Kuang, Xiao-Yu;  Zhong, Ming-Min;  Lu, Peng;  Mao, Ai-Jie;  Huang, Xiao-Fen
收藏  |  浏览/下载:100/0  |  提交时间:2021/02/02
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;  Peng, Lu;  Chi, Zhang
收藏  |  浏览/下载:99/0  |  提交时间:2021/02/02
neutral and anionic AunPd clusters  geometrical configuration  density function method  
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:117/0  |  提交时间:2021/02/02
silver-doped gold cluster  geometric structure  electronic property  density functional theory  relative stability  
EPR studies for [Mn(H2O)(6)](2+) complex in MSnF6 center dot 6H(2)O:Mn2+ ( M = Zn, Co) and Cd(BF4)(2)center dot 6H(2)O:Mn2+ systems at different temperature 期刊论文
CHEMICAL PHYSICS LETTERS, 2010, 卷号: 487, 期号: 4-6, 页码: 307-311
作者:  Li, Ying;  Kuang, Xiao-yu;  Mao, Ai-jie;  Li, Hui-li;  Chai, Rui-peng
收藏  |  浏览/下载:108/0  |  提交时间:2021/02/02
Theoretical studies of the optical and EPR spectra for Fe3+ ion in the MF3:Fe3+ (M = Al, Ga) systems 期刊论文
JOURNAL OF LUMINESCENCE, 2010, 卷号: 130, 期号: 3, 页码: 451-454
作者:  Li Ju-Fen;  Kuang Xiao-Yu;  Mao Ai-Jie
收藏  |  浏览/下载:78/0  |  提交时间:2021/02/02
MF3:Fe3+ (M = Al, Ga) system  Local lattice structure distortion  EPR spectrum  Ligand-fields theory  
Study of local structures and optical spectra for octahedral Fe3+ centers in a series of garnet crystals A(3)B(2)C(3)O(12) (A = Cd, Ca; B = Al, Ga, Sc, In; C = Ge, Si) 期刊论文
CHEMICAL PHYSICS LETTERS, 2010, 卷号: 484, 期号: 4-6, 页码: 387-391
作者:  Li, Hui-Li;  Kuang, Xiao-Yu;  Mao, Ai-Jie;  Li, Ying;  Wang, Su-Juan
收藏  |  浏览/下载:85/0  |  提交时间:2021/02/02
Study of local structures and optical spectra for octahedral Fe3+ centers in a series of garnet crystals A(3)B(2)C(3)O(12) (A = Cd, Ca; B = Al, Ga, Sc, In; C = Ge, Si) 期刊论文
CHEMICAL PHYSICS LETTERS, 2010, 卷号: 484, 期号: 4-6, 页码: 387-391
作者:  Li, Hui-Li;  Kuang, Xiao-Yu;  Mao, Ai-Jie;  Li, Ying;  Wang, Su-Juan
收藏  |  浏览/下载:91/0  |  提交时间:2021/02/02
Theoretical study on local defect structure of (FeO4)(5-) clusters in YGG and LGG crystals 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2009, 卷号: 73, 期号: 2, 页码: 273-276
作者:  Li, Hui-Li;  Kuang, Xiao-Yu;  Li, Ying;  Mao, Ai-Jie
收藏  |  浏览/下载:136/0  |  提交时间:2021/02/02
(FeO4)(5-) clusters  Local defect structure  EPR  
Comparative analysis of the difference of local structure between EPR theory and X-ray diffraction experiment for NiSiF6 center dot 6H(2)O crystal 期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2009, 卷号: 468, 期号: 1-2, 页码: 1-6
作者:  Wang, Huai-Qian;  Kuang, Xiao-Yu;  Li, Hui-Fang;  Mao, Ai-Jie
收藏  |  浏览/下载:91/0  |  提交时间:2021/02/02
Local structure  Complete energy matrices  EPR theory  X-ray diffraction experiment  NiSiF6 center dot 6H(2)O crystal  
Investigation of the Local Lattice Structure and the Effects of the Orbital Reduction Factor on the g Factors of a Trigonal [Ni(H2O)(6)](2)+ Cluster in NiTiF6 center dot 6H(2)O and ZnSiF6 center dot 6H(2)O Crystals at Different Temperatures 期刊论文
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2008, 卷号: 63, 期号: 9, 页码: 609-615
作者:  Li, Hu-Fang;  Kuang, Xiao-Yu;  Wang, Huai-Qian;  Mao, Ai-Jie
收藏  |  浏览/下载:138/0  |  提交时间:2021/02/02
Local Structure  Orbital Reduction Effect  EPR Spectrum  Complete Energy Matrices