The origins of tetrahedral coordination in molten and glassy ZnCl 2 and other group-2B metal dihalides

---

Özen A. S., Akdeniz Z., Ruberto R., Pastore G., Tosi M.

Physics Letters, Section A: General, Atomic and Solid State Physics, cilt.378, sa.4, ss.431-433, 2014 (SCI-Expanded)

• Yayın Türü: Makale / Tam Makale
• Cilt numarası: 378 Sayı: 4
• Basım Tarihi: 2014
• Doi Numarası: 10.1016/j.physleta.2013.11.040
• Dergi Adı: Physics Letters, Section A: General, Atomic and Solid State Physics
• Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
• Sayfa Sayıları: ss.431-433
• Anahtar Kelimeler: Molecular trimers, Molten salts, Tetrahedral coordination
• Marmara Üniversitesi Adresli: Hayır

Özet

We report the results of first-principles calculations carried out within a relativistic density-functional method, on the molecular trimers of the MX 2 compounds (with M = Zn or Cd and X = Cl, Br, or I), showing how a distorted tetrahedral coordination of a group-2B metal atom by halogens first arises. The trimers of HgX2 are also discussed, both in unstable and in stable configurations. © 2013 Elsevier B.V.