4 papers
Effects of atoms and molecules adsorption on electronic and magnetic properties of s-triazine with embedded Fe atom: DFT investigations
Yusuf Zuntu Abdullahi, Tiem Leong Yoon, Mohd Mahadi Halim +2
We employ first-principles calculations to study the mechanical, geometrical, electronic and magnetic properties of Fe atom embedded s-triazine (@${\mathrm C_6}{\mathr…
First-principles investigation of graphitic carbon nitride monolayer with embedded Fe atom
Yusuf Zuntu Abdullahi, Tiem Leong Yoon, Mohd Mahadi Halim +2
Density-functional theory calculations with spin-polarized generalized gradient approximation and Hubbard correction is carried out to investigate the mechanical, structural, e…
Adsorption of atoms and molecules on s-triazine sheet with embedded manganese atom: First-principles calculations
Yusuf Zuntu Abdullahi, Tiem Leong Yoon, Mohd Mahadi Halim +3
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 environmen…
Theoretical studies on mechanical and electronic properties of -triazine sheet
Yusuf Zuntu Abdullahi, Tiem Leong Yoon, Mohd Mahadi Halim +2
Mechanical and electronic properties of -triazine are studied using first-principles calculations based on density functional theory. The in-plane stiffness and bulk modulus for…