有限体积和有限曲面的平均Madelung能量
Ensemble averaged Madelung energies of finite volumes and surfaces
摘要：
导出了有限体积系综平均马德隆能的精确表达式。外推到热力学极限无条件收敛，可以作为一个无参数的实空间求和方法的马德隆常数。在大体积极限下，系综平均马德隆能的表面项具有普遍形式，与晶体结构无关。马德隆能与系统尺寸的比例提供了一个简单的解释结构相变中观察到的卤化铯团簇。
英文摘要：
Exact expressions for ensemble averaged Madelung energies of finite volumes are derived. The extrapolation to the thermodynamic limit converges unconditionally and can be used as a parameter-free real-space summation method of Madelung constants. In the large volume limit, the surface term of the ensemble averaged Madelung energy has a universal form, independent of the crystal structure. The scaling of the Madelung energy with system size provides a simple explanation for the structural phase transition observed in cesium halide clusters.
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