Adsorption of atoms and molecules on s-triazine sheet with embedded manganese atom: First-principles calculations

The mechanical, structural, electronic and magnetic properties of s-triazine sheet (C6N6) with embedded Mn atom (Mn-C6N6) is investigated under the influence of external environment (symmetric deformation and perpendicular electric field) using density-functional theory (DFT) with the spin polarized generalized gradient approximation (GGA) and Hubbard U correction (GGA + U). Our results show that Mn-C6N6 system is structurally and mechanically stable. The binding energy of Mn embedded in C6N6 sheet can be modulated under the influence of external environment. Moreover, the semiconducting and magnetic properties of the Mn-C6N6 systems under external fields are preserved. We also explore the geometries, electronic and magnetic properties of Mn-C6N6 with adsorbed atoms and molecules. The Mn-C6N6 with adsorbed O atom and O-2 molecule systems shows half-metallic character whereas the remaining systems preserve their semiconducting property. The total magnetic moment per unit cell in most of the systems is found to reduce as compared to that of the Mn-C6N6 sheet. The reduction in the magnetic moment can be related to the strong interactions among the Mn atom and the surrounding atoms which lead to the formation of low-spin configurations. Overall, our results indicate that the Mn-C-6 N-6 systems with and without adsorbed atoms and molecules can serve as potential candidates for future spintronics and catalysis applications. (C) 2017 Elsevier B.V. All rights reserved.