Structural and Electronic Properties of Iron-Doped Sodium Montmorillonite Clays: A First-Principles DFT Study.

ABSTRACT: First-principles calculations done via density functional theory were used to study the structural and electronic properties of sodium montmorillonite clay (Mt-Na⁺) of general formula M _x Al₃Si₈O₂₄H₄Na·nH₂O (M _x : Mg or Fe). The final position of the interlamellar sodium atom is found to be close to the oxygen atoms located on the upper surface of silica. Following Fe-Mt-Na⁺ system relaxation, with subsequent analysis of magnetic moment and magnetic states, the electroneutrality of the system established that both Fe²⁺ and Fe³⁺ oxidation states are possible to occur. The Mg²⁺-Mt-Na⁺ material shows a band gap energy greater than

SUBMITTER: Ferreira CR 

PROVIDER: S-EPMC6740045 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature