A Density Functional Theory Study of a Calcium- Montmorillonite: A First Investigation for Medicine Application

6th Asian Physics Symposium

Wungu, Triati Dewi Kencana^1,2 ; Fauzan, Muhammad Rifqi Al^3 ; Widayani^1 ; Suprijadi^1,2

Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung

40132, Indonesia^1

Research Center for Nanosciences and Nanotechnology, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung

40132, Indonesia^2

Master Program in Computational Science, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha 10, Bandung

40132, Indonesia^3

关键词: Ca-montmorillonite;    Calcium montmorillonite;    Density functional theory studies;    First-principles calculation;    Medicine application;    Pb adsorptions;    Repulsive interactions;    Structural geometry;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/739/1/012133/pdf
DOI  :  10.1088/1742-6596/739/1/012133

来源: IOP

【 摘 要 】

In this study, we performed structural geometry and electronic properties calculations of calcium - based clay mineral for medicine application using first principles calculation by means of Density Functional Theory. Here, a kind of clay mineral used was Ca- montmorillonite and it is applied as an absorber of dangerous metal contained in a human body, such as Pb, which causes osteoporosis. Osteoporosis is a disease associated with bone mass decreases. Since montmorillonite has ability to exchange its cation (Ca+2), therefore, it plays an important role in preventing or/and cure human bone from osteoporosis. In order to understand how Ca-montmorillonite can do detoxification in the human body, we firstly investigated the mechanism of Pb adsorption on the surface of Ca-montmorillonite in an atomic level point of view. We found that the repulsive interactions between H of OH groups with Ca and Pb yielding the rotation of the H of OH groups of montmorillonite. A relatively small movement of Ca was observed when Pb is adsorbed and the band gap of Ca- montmorillonite becomes 1.87 eV narrow.