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dc.contributor.author廖孟生
dc.contributor.author张乾二
dc.date.accessioned2016-05-17T02:54:57Z
dc.date.available2016-05-17T02:54:57Z
dc.date.issued1997
dc.identifier.citation高等学校化学学报,1997,(3):429-433
dc.identifier.issn0251-0790
dc.identifier.otherGDXH199703021
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/107266
dc.description.abstract用相对论密度泛函法研究了立方晶体Mg2nIH4结构中复合体[nIH4]的几何构型.晶体的环境用一个“切断”(CuT-Off)的MAdElung势来模拟.计算中分别假设了一个平面四边形nIH和一个四面体nIH的构型.对于平面四边形构型,计算的nI-H键长及力常数与实验值相符;但对四面体计算的键长太短而力常数太大.研究结果表明;立方Mg2nIH4结构中对复合体[nIH4]的选择是平面四边形构型,而不是四面体.
dc.description.abstractThe conFiguration of the [N1H4] complex in cubic Mg2NiH4 structure has been investigated by using relativistic density-Functional method The crystalline environment was simulated by a cut-ofF type Made1ung potential.A square planar conFiguration of NiHi and a tetrahedral conFiguration of NiH are assumed, respectively in the calculations.For the square planar conFigurati0n, a good agreement of the calculated bond length and Force constant with experimental ones was obtained.However, the calculation on the tetrahedral conFiguration yielded too short Ni-H bond length and too large Ni-H Force constant.The comparison between the ca1culated results and experimenta1 ones gives a clear preFerence of the square NiH conFiguration over the tetrahedral NiH conFiguration in the cubic Mg2NiH4 structure.
dc.description.sponsorship国家教育委员会留学回国人员经费资助
dc.language.isozh_CN
dc.subject构型
dc.subject镁镍氢化物
dc.subject密度泛函计算
dc.subject晶体场
dc.subjectConFiguration
dc.subjectMagnesium nickel hydride
dc.subjectDensity-Functional calculations
dc.subjectCrystal Field
dc.title关于立方晶体Mg_2NiH_4结构中复合体[NiH_4]的几何构型
dc.title.alternativeOn the ConFiguration of the [NiH_4] Complex in Cubic Mg_2NiH_4 Structure
dc.typeArticle


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