The two symmetrical isomers in [Co(amp)2Cl2]2 (amp=2 (Aminomethyl)pyridine) system were synthesized by general oxidation method and were separated by chromatography and recrystallization method. Their configurations w...The two symmetrical isomers in [Co(amp)2Cl2]2 (amp=2 (Aminomethyl)pyridine) system were synthesized by general oxidation method and were separated by chromatography and recrystallization method. Their configurations were assigned by using 2D NMR techniques, particularly the NOESY NMR spectra. Solvent used was Me2SO d6 with the central peak of the CD3 septet as the reference (13C,δ 39.37;1H,δ 2.49 relative to SiMe4). Cation exchange media used was Dowex 50Wx 2(H+ form, 200～400mesh; Biorad).展开更多
采用基于赝势平面波基组的密度泛函理论方法,对具有黄铜矿结构的6种Cu XY2(X=Ga,In; Y=S,Se,Te)晶体的构型、电子结构、线性及二阶非线性光学性质进行了研究.结果表明,6种Cu XY2均为直接带隙半导体,具有相似的能带结构.当X原子相同时,随...采用基于赝势平面波基组的密度泛函理论方法,对具有黄铜矿结构的6种Cu XY2(X=Ga,In; Y=S,Se,Te)晶体的构型、电子结构、线性及二阶非线性光学性质进行了研究.结果表明,6种Cu XY2均为直接带隙半导体,具有相似的能带结构.当X原子相同时,随着Y原子按S→Se→Te依次改变时,体系的静态介电常数、静态折射率和静态倍频系数(d36)依次递增.在占据带中,位于价带顶附近的能带对体系倍频效应影响最为显著,该系列化合物的能带主要成分为Cu的3d轨道和Y原子价层p轨道;对于空能带,对倍频系数影响较大的是以X原子价层p轨道为主要成分的能带. 6种晶体中,Cu In Se2晶体具有较高的光电导率并对太阳光具有较好的吸收性能.综合考虑体系的双折射率和倍频效应等因素,Cu Ga S2和Cu Ga Se22种晶体在二阶非线性光学领域具有潜在的应用价值.展开更多
文摘The two symmetrical isomers in [Co(amp)2Cl2]2 (amp=2 (Aminomethyl)pyridine) system were synthesized by general oxidation method and were separated by chromatography and recrystallization method. Their configurations were assigned by using 2D NMR techniques, particularly the NOESY NMR spectra. Solvent used was Me2SO d6 with the central peak of the CD3 septet as the reference (13C,δ 39.37;1H,δ 2.49 relative to SiMe4). Cation exchange media used was Dowex 50Wx 2(H+ form, 200～400mesh; Biorad).
文摘采用基于赝势平面波基组的密度泛函理论方法,对具有黄铜矿结构的6种Cu XY2(X=Ga,In; Y=S,Se,Te)晶体的构型、电子结构、线性及二阶非线性光学性质进行了研究.结果表明,6种Cu XY2均为直接带隙半导体,具有相似的能带结构.当X原子相同时,随着Y原子按S→Se→Te依次改变时,体系的静态介电常数、静态折射率和静态倍频系数(d36)依次递增.在占据带中,位于价带顶附近的能带对体系倍频效应影响最为显著,该系列化合物的能带主要成分为Cu的3d轨道和Y原子价层p轨道;对于空能带,对倍频系数影响较大的是以X原子价层p轨道为主要成分的能带. 6种晶体中,Cu In Se2晶体具有较高的光电导率并对太阳光具有较好的吸收性能.综合考虑体系的双折射率和倍频效应等因素,Cu Ga S2和Cu Ga Se22种晶体在二阶非线性光学领域具有潜在的应用价值.
