How does inserting different transitional metal atoms into a 6 by 6 cell of silicene affect its catalytic properties?


by : 
Frederick N.


Monolayer 2D materials such as graphene, silicene, and boron-nitride are known to have interesting electronic properties. Currently, researchers are intrigued with the possibility of combining these 2D materials with transition metals to form new functionalized materials. The present studies have dealt with the incorporation of these metals on the surface to increase the functionality of 2D materials. In this study, Fe, Co, Ni, and Pt atoms will be embed into a 4 by 4 cell of graphene and silicene through Quantum Espresso (a software that incorporates density functional theory) to analyze its electronic properties. Also, the number of atoms will be increased in each system to study its effects further.