Ionic adsorption on the brucite (0001) surface: A periodic electrostatic embedded cluster method study
نویسندگان
چکیده
منابع مشابه
Ionic adsorption on the brucite (0001) surface: A periodic electrostatic embedded cluster method study.
Density functional theory (DFT) at the generalised gradient approximation level is employed within the periodic electrostatic embedded cluster method (PEECM) to model the brucite (0001) surface. Three representative studies are then used to demonstrate the reliability of the PEECM for the description of the interactions of various ionic species with the layered Mg(OH)2 structure, and its perfor...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2016
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4968035