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馬德隆常數

NaCl的結構

在一個晶體內,其中一個離子的總電勢能,可表示為它與距離最近的另一個離子的電勢能的倍,,其中為兩個離子的系統的電勢能,稱為馬德隆常數(Madelung constant),其值與晶體結構有關。

在固體離子化合物內,正離子和負離子互相吸引,將離子分開需要能量。

晶體 結構 配位 M
CsCl 簡單立方 8:8 1.763
NaCl 面心立方 6:6 1.748
纖鋅礦
(ZnS, Wurtzite)
4:4 1.641
閃鋅礦
(ZnS, Zinc blende)
4:4 1.638
螢石
(CaF2, Florite)
8:4 2.520
金紅石
(TiO2, Rutile)
6:3 2.408

計算

對於面心立方結構(如NaCl),M的值看來可用下面的級數計算:

(1),

撇號表示的一項不在計算範圍。此級數為條件收斂,故求和順序需特別注明。常見的求和順序有兩種:

以類球形的晶體來逼近:

, (2)

以立方形的晶體來逼近:

, (3)

然而(2)的求和順序是發散的,(3)才能給出正確的結果。

參考

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馬德隆常數
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