【摘要】 马德隆常数的基本计算方法是累加法,但是其收敛速度较慢。埃夫琴采用多个电中性的埃夫琴单胞组成的晶体,大大地提高了马德隆常数的收敛速度。该文提出了计算马德隆常数的外埃夫琴法,它是一种消除晶体表面效应的马德隆常数的计算方法,是对累加法的修正。文章分析了二维六角离子晶体的结构,获得了离子分布的规律,推导出马德隆常数的计算公式,应用离子包裹—外埃夫琴法计算多位马德隆常数1.542 219 721 704。更多还原

【Abstract】 The basic method of calculating Madelung constant is a type of accumulation method, but its convergence rate is slow. The Evjen method enhances the convergence rate by means of the electroneutrality crystal cells, i.e. Evjen cells. In this paper, a new method of calculating Madelung constant, that is outer Evjen method, are proposed, by considering the contributions of ions in the outer surface of crystal cell. This method can eliminate the surface effect. The 2-D hexagonal structure is analyzed first. The law of the distribution of different ions in the surfaces is obtained. The formulation of calculating Madelung constant is derived. It is found that the accurate value of Madelung constant for 2-D hexagonal structure is 1.542 219 721 704.更多还原