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. (C) 2013 Elsevier B.V. All rights reserved.
The origins of tetrahedral coordination in molten and glassy ZnCl2 and other group-2B metal dihalides
Pastore G;
2014
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. (C) 2013 Elsevier B.V. All rights reserved.File in questo prodotto:
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