First-principles study of organically modified muscovite mica with ammonium (NH4+) or methylammonium (CH3NH3+) ion

• Published in: Journal of materials science Vol. 51; no. 24; pp. 10806 - 10818
• Main Authors: Yu, Chol-Jun, Choe, Song-Hyok, Jang, Yong-Man, Jang, Gwang-Hyok, Pae, Yong-Hyon
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.12.2016; Springer Nature B.V
• Subjects: Cation exchanging; Characterization and Evaluation of Materials; Chemical bonds; Chemistry and Materials Science; Classical Mechanics; Crystallography and Scattering Methods; Density functional theory; Electron density; Energy gap; Exothermic reactions; First principles; Interlayers; Materials Science; Mathematical analysis; Muscovite; Organic chemistry; Original Paper; Polymer Sciences; Solid Mechanics; Unit cell; Density Functional Theory Calculation; Tetrahedral Sheet; Generalize Gradient Approximation; Local Density Approximation; Interlayer Cation

Using density functional theory calculations, we have investigated the interlayer cation exchange phenomena in muscovite mica, which is motivated by a necessity to develop flexible high-insulating covering materials. The crystalline structures, chemical bonding properties, energetics, and electronic...