Artículo
Barrera, G.D.; Allan, N.L.; Soriano, M.R. "The stability of polymorphs of MgCl2 - An ab initio study" (1997) Chemical Physics Letters. 278(4-6):267-271
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Abstract:
Periodic Hartree-Fock calculations show that the layered structures of α- and β-MgCl2 are stable at the HF level; earlier work has suggested this was not so for β-MgCl2. The neglect of correlation leads to a large overestimate of the Cl-Cl interlayer separation and hence of the c lattice parameter. Structures optimised using density functional theory and the same basis set are in better agreement with experiment, α- and β-MgCl2 are close in energy at HF and DFT levels, and vibrational effects are likely to be important in determining their relative stability. Neglecting possible distorted variants of the more ionic rutile and fluorite structures, we estimate transition pressures of ∼ 17 GPa for β-MgCl2 → rutile and ∼ 77 GPa for rutile → fluorite. © 1997 Elsevier Science B.V.
Registro:
| Documento: | Artículo |
| Título: | The stability of polymorphs of MgCl2 - An ab initio study |
| Autor: | Barrera, G.D.; Allan, N.L.; Soriano, M.R. |
| Filiación: | School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom Depto. Quim. Inorg., Analitica Q., Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina |
| Año: | 1997 |
| Volumen: | 278 |
| Número: | 4-6 |
| Página de inicio: | 267 |
| Página de fin: | 271 |
| DOI: | http://dx.doi.org/10.1016/S0009-2614(97)00985-8 |
| Título revista: | Chemical Physics Letters |
| Título revista abreviado: | Chem. Phys. Lett. |
| ISSN: | 00092614 |
| CODEN: | CHPLB |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v278_n4-6_p267_Barrera |
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Citas:
---------- APA ----------
Barrera, G.D., Allan, N.L. & Soriano, M.R. (1997) . The stability of polymorphs of MgCl2 - An ab initio study. Chemical Physics Letters, 278(4-6), 267-271.http://dx.doi.org/10.1016/S0009-2614(97)00985-8
---------- CHICAGO ----------
Barrera, G.D., Allan, N.L., Soriano, M.R. "The stability of polymorphs of MgCl2 - An ab initio study" . Chemical Physics Letters 278, no. 4-6 (1997) : 267-271.http://dx.doi.org/10.1016/S0009-2614(97)00985-8
---------- MLA ----------
Barrera, G.D., Allan, N.L., Soriano, M.R. "The stability of polymorphs of MgCl2 - An ab initio study" . Chemical Physics Letters, vol. 278, no. 4-6, 1997, pp. 267-271.http://dx.doi.org/10.1016/S0009-2614(97)00985-8
---------- VANCOUVER ----------
Barrera, G.D., Allan, N.L., Soriano, M.R. The stability of polymorphs of MgCl2 - An ab initio study. Chem. Phys. Lett. 1997;278(4-6):267-271.http://dx.doi.org/10.1016/S0009-2614(97)00985-8
