国家重点基础研究发展计划(2004CB720605)

作品数：6被引量：1H指数：1
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相关作者：吴克琛张明昕莽朝永更多>>
相关机构：中国科学院福建物质结构研究所更多>>
相关期刊：《Chinese Journal of Structural Chemistry》《化学学报》更多>>
相关主题：CRYSTAL_STRUCTURE分子间作用分子间发光性质含时密度泛函理论更多>>
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First Principle Study of Ferromagnetism in Cr-Doped In_2O_3
《Chinese Journal of Structural Chemistry》2008年第8期907-914,共8页谢知 程文旦 吴东升 黄淑萍 胡建明 张浩 胡慧 
the National Natural Science Foundation of China (No. 20373073);the National Basic Research Program of China (No. 2004CB720605);the Fund of Fujian Key Laboratory of Nanomaterials (No. 2006L2005)
We present a first principle study of Cr-doped In2O3 system using density functional theory. The obtained results show that the Cr ion prefers the cation site of the center of trigonally distorted octahedron and conve...
关键词：DMS FERROMAGNETISM Curie temperature IN2O3 FIRST-PRINCIPLE DFT 
Syntheses and Structures of Alkali Metal Rare Earth Polyphosphates CsLn(PO_3)_4 (Ln = La,Ce)
《Chinese Journal of Structural Chemistry》2008年第4期471-476,共6页朱静 程文旦 张浩 吴东升 赵丹 
Supported by the Foundation of Yunnan University (No. 2007Q013B);National Basic Research Program of China (No. 2004CB720605);Foundation of State Key Laboratory of Structural Chemistry (No. 060007)
Alkali metal-rare earth polyphosphates, CsLn（PO3）4 （Ln = La, Ce）, were synthesized by the high temperature solution reaction and studied by single-crystal X-ray diffraction technique. They crystallize in the monoc...
关键词：inorganic compounds X-ray diffraction crystal structure density of states 
Synthesis,Structure and Optical Properties of Cerium(Ⅲ) Triphosphate CeP_3O_9
《Chinese Journal of Structural Chemistry》2007年第3期338-346,共9页TONG Hua-Nan ZHANG Hao CHENG Wen-Dan WU Dong-Sheng GONG Ya-Jing ZHU Jing HUANG Shu-Ping ZHAO Dan 
the National Basic Research Program of China (No. 2004CB720605);the National Natural Science Foundation of China (20373073 and 90201015);the Science Foundation of Fujian Province (No. E0210028);the Foundation of State Key Laboratory of Structural Chemistry (No. 060007)
The single crystal and crystallized powder of triphosphate CeP3O9 have been synthesized, and the space group of CeP3O9has been determined to be C2221 with the cell parameters ofa = 8.6059, b = 11.2437, c = 7.3518 A, V...
关键词：crystal structure PHOSPHATE optical properties density of states 
三核金配合物分子间Au-Au相互作用及其发光性质的含时密度泛函理论研究被引量：1
《化学学报》2006年第16期1681-1687,共7页张明昕 吴克琛 莽朝永 
国家自然科学基金(Nos.90203017;20573114);国家973基础研究(No.2004CB720605);福建省青年创新基金(No.2003J043)资助项目.
使用混合密度泛函方法(MPW1PW91交换相关势),对Au3(HOC=NH)3分子进行了几何构型全优化,在此基础上构建了Au3(HOC=NH)3二聚体和三聚体模型,采用含时密度泛函方法研究了单体和低聚体模型的分子间Au-Au相互作用与其发光性质的关系.计算结...
关键词：金低聚体 发光 含时密度泛函理论 分子间作用 
Synthesis and Crystal Structure of a Molybdenum Carbonyl Compound with Thiolate and Dithiocarbamate Ligands, [Bu_4N][(OC)_4Mo(μ-SC_6H_5)_2Mo(C_5H_(10)CNS_2)(CO)_2]
《Chinese Journal of Structural Chemistry》2006年第1期63-67,共5页庄伯涛 潘国华 周张锋 何玲洁 吴克琛 
FinancialsupportswereTheNationalNatureScienceFoundationofChina(No.90203017)andTheNationalBasicResearchProgram(No.2004CB720605).
A di-molybdenum carbonyl compound containing thiolate and dithiocarbamate ligands, [Bu4N][（CO）4Mo（μ-SC6H5）2Mo（C5H10dtc）（CO）2] 1 （CsH10dtc = S2CNC5H10）, has been prepared by reaction of [Mo2（SC6H5）2（CO）8...
关键词：di-molybdenum complex crystal structure synthesis dithiocarbamate  ^95Mo NMR 
Synthesis, Crystal Structure and Luminescence Property of [Ag_2(dppm)_2(NMP)_2](SbF_6)_2·4H_2O·3CH_2Cl_2
《Chinese Journal of Structural Chemistry》2005年第12期1363-1368,共6页WEI Yong-Qin WU Ke-Chen ZHUANG Bo-Tao ZHOU Zhang-Feng 
This work was support by National Basic Research Program of China (No: 2004CB720605) and the Natural Science Foundation of China (No. 20173064 and 90203017).
The silver-dppm complex, [Ag2（dppm）2（NMP）2]（SbF6）2-4H2O-3CH2Cl2 1 （NMP = 2- （4-dimethylaminophenyl）imidazo（4,5-f）（1,10）phenanthroline, dppm = diphenylphosphinomethane）, was synthesized and its structure ...
关键词：silver-dppm LUMINESCENCE DFT molecular obital CHARGE-TRANSFER 
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