论文标题
合奏平均有限体积和表面的Madelung能量
Ensemble averaged Madelung energies of finite volumes and surfaces
论文作者
论文摘要
得出有限体积的集合平均的Madelung能量的精确表达式。对热力学极限的外推无条件地收敛，可用作Madelung常数的无参数的实际空间求和方法。在较大的体积极限中，整体平均的Madelung能量的表面项具有通用形式，与晶体结构无关。具有系统尺寸的Madelung能量的缩放为在Halide簇中观察到的结构相变提供了一个简单的解释。
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.
