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.
The origins of tetrahedral coordination in molten and glassy ZnCl 2 and other group-2B metal dihalides / Özen, A. S.; Akdeniz, Z.; Ruberto, Romina; Pastore, Giorgio; Tosi, M. P.. - In: PHYSICS LETTERS A. - ISSN 0375-9601. - STAMPA. - 378:4(2014), pp. 431-433. [10.1016/j.physleta.2013.11.040]
The origins of tetrahedral coordination in molten and glassy ZnCl 2 and other group-2B metal dihalides
RUBERTO, ROMINA;PASTORE, GIORGIO;
2014-01-01
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.Pubblicazioni consigliate
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
