The stability of polymorphs of MgCl2 - An ab initio study
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....
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| Autores principales: | Barrera, G.D., Allan, N.L., Soriano, M.R. |
|---|---|
| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00092614_v278_n4-6_p267_Barrera |
| Aporte de: |
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