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

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

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

Topics: Molecular trimers, Molten salts, Tetrahedral coordination, Physics and Astronomy (all)
Year: 2014
DOI identifier: 10.1016/j.physleta.2013.11.040
OAI identifier: oai:arts.units.it:11368/2835977
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