The origins of tetrahedral coordination in molten and glassy ZnCl2 and other group-2B metal dihalides |
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| Authors: | AS Özen Z Akdeniz R Ruberto G Pastore MP Tosi |
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| Institution: | 1. Piri Reis University, Faculty of Science and Letters, 34940 Tuzla, Istanbul, Turkey;2. CNISM and Dipartimento di Fisica dell?Università, I-98166 Messina, Italy;3. Dipartimento di Fisica dell?Università and CNR-IOM, I-34151 Trieste, Italy;4. Scuola Normale Superiore, I-56126 Pisa, Italy |
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| Abstract: | We report the results of first-principles calculations carried out within a relativistic density-functional method, on the molecular trimers of the MX2 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. |
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| Keywords: | Molecular trimers Molten salts Tetrahedral coordination |
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