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中国物理学会期刊

复杂离子晶体马德隆常数研究

CSTR: 32037.14.aps.54.565

Study of Madelung constants of complex ionic crystals

CSTR: 32037.14.aps.54.565
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  • 以电中性的平行六面体晶胞为计算单元建立了一种马德隆常数计算公式, 并按围绕参考晶胞 的壳层数N且以参考晶胞体心为原点计算离子晶体的马德隆常数α(N), 第一壳层有26个晶胞 ,第二、第三、…第N壳层分别有98,218,…,24N2+2个晶胞,α(N)是收敛很快的级数并 且很容易计算.计算了几种复杂离子晶体马德隆常数和相应的马德隆能(静电相互作用能).

     

    A new formula together with the computing method for calculating Madelung constant α is given, based on the parallelepiped neutral cells which are situated around the reference cell,of which 26 such cells constitute the first shell and 98, 218,…,24 N2+2 cells constitute the second, third,…, and the Nth shell respec tively. The α(N) is a rapidly converging series and can be calculated very easily. In this paper Madelung constants and madelung energy for some complex io nic crystals have been computed by this new method which can be applied to all k inds of complex ionic crystals of trigonal ,orthorhombic system and so on.

     

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