A novel lattice energy calculation technique for simple inorganic crystals

KAYA C., KAYA S., Banerjee P.

PHYSICA B-CONDENSED MATTER, cilt.504, ss.127-132, 2017 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 504
  • Basım Tarihi: 2017
  • Doi Numarası: 10.1016/j.physb.2016.10.025
  • Dergi Adı: PHYSICA B-CONDENSED MATTER
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.127-132
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

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.