A novel lattice energy calculation technique for simple inorganic crystals

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• 作者：Cemal Kaya^a ; Savaş Kaya^a ; ^{savaskaya@cumhuriyet.edu.tr" class="auth_mail" title="E-mail the corresponding author} ; Priyabrata Banerjee^b
• 关键词：Lattice energy ; Chemical hardness ; Shannon radii of ions ; A new equation based on molecular hardness and Shannon radii of ions
• 刊名：Physica B: Physics of Condensed Matter
• 出版年：2017
• 出版时间：1 January 2017
• 年：2017
• 卷：504
• 期：Complete
• 页码：127-132
• 全文大小：432 K

文摘

In this pure theoretical study, a hitherto unexplored equation based on Shannon radii of the ions forming that crystal and chemical hardness of any crystal to calculate the lattice energies of simple inorganic ionic crystals has been presented. To prove the credibility of this equation, the results of the equation have been compared with experimental outcome obtained from Born-Fajans-Haber- cycle which is fundamentally enthalpy-based thermochemical cycle and prevalent theoretical approaches proposed for the calculation of lattice energies of ionic compounds. The results obtained and the comparisons made have demonstrated that the new equation is more useful compared to other theoretical approaches and allows to exceptionally accurate calculation of lattice energies of inorganic ionic crystals without doing any complex calculations.