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CdMoO_4:W^(6+)晶体电子结构的模拟计算研究
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作者 严非男 王希恩 陈俊 《人工晶体学报》 EI CAS CSCD 北大核心 2015年第11期3079-3082,共4页
采用基于密度泛函理论的嵌入团簇离散变分方法,计算了CdMoO_4:W^(6+)晶体的电子结构。计算结果显示,在CdMoO_4:W^(6+)晶体的禁带内出现了W的5d施主能态,这说明CdMoO_4晶体受激发后出现的峰值在550 nm(2.25e V)的发射带与晶体中的钨类施... 采用基于密度泛函理论的嵌入团簇离散变分方法,计算了CdMoO_4:W^(6+)晶体的电子结构。计算结果显示,在CdMoO_4:W^(6+)晶体的禁带内出现了W的5d施主能态,这说明CdMoO_4晶体受激发后出现的峰值在550 nm(2.25e V)的发射带与晶体中的钨类施主离子有关,合理地解释了CdMoO_4晶体在500~600 nm区间的发射带的起源。 展开更多
关键词 cdmoo4:W6+晶体 DV-Xα 发射带
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Crystal Structure and Luminescent Properties of a 3D Cd(Ⅱ) Compound Constructed from Succinate and 3,6-Di(4-pyridyl)pyridazine 被引量:4
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作者 马慧芳 熊灵娜 +2 位作者 陈岭 王玉玲 刘庆燕 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2017年第3期485-490,共6页
A three-dimensional(3D) coordination polymer,[Cd(SC)(DPPD)]_n(1,H_2SC = succinic acid and DPPD = 3,6-di(4-pyridyl)pyridazine),has been synthesized by the solvothermal reaction of Cd(NO_3)_2·4H_2O with... A three-dimensional(3D) coordination polymer,[Cd(SC)(DPPD)]_n(1,H_2SC = succinic acid and DPPD = 3,6-di(4-pyridyl)pyridazine),has been synthesized by the solvothermal reaction of Cd(NO_3)_2·4H_2O with H_2 SC and DPPD at 120 ℃ in DMF solvent. Compound 1 crystallizes in the monoclinic system,space group P2_1/c,with a = 10.7993(4),b = 11.7705(3),c = 13.5336(6) A,V = 1678.89(11) A^3,Z = 4,C18H14N4O_4 Cd,M_r = 462.73,D_c = 1.831 g/cm^3,μ = 1.335 mm^(-1),F(000) = 920.0,the final R = 0.0500 and wR = 0.1567 for 3714 observed reflections with I 〉 2s(I). In compound 1,the Cd(Ⅱ) ions are linked by the SC^2– ligands to give a two-dimensional(2D) undulating sheet based on the centrosymmetric dinuclear Cd_2(COO)_2 units. The 2D sheets are further connected by the DPPD ligands to produce a 3D structure,which is a 6-connected(4^4·6·^10·8) topological network based on the dinuclear Cd_2(COO)_2 node. Compound 1 exhibits a photoluminescent emission with a maximum at 540 nm upon excitation at 460 nm. 展开更多
关键词 cd(Ⅱ) compound 3 6-di(4-pyridyl)pyridazine succinate crystal structure
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