16 citations · 43 across the 14 of their papers we have counts for
9 papers · 1 filter
Generation of ground state structures and electronic properties of ternary AlTiNi clusters (x+y+z=6) with a two-stage DFT global search approach
Pin Wai Koh, Tiem Leong Yoon, Thong Leng Lim +2
The structural and electronic properties of ternary AlxTiyNiz clusters, where x, y, and z are integers and x + y + z = 6 are investigated. Both SVWN and B3LYP exchange-correlation…
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…
Effects of Hubbard term correction on the structural parameters and electronic properties of wurtzite Zn
E. S. Goh, J. W. Mah, T. L. Yoon
The effects of including the Hubbard on-site Coulombic correction to the structural parameters and valence energy states of wurtzite ZnO was explored. Due to the changes in the str…
Molecular dynamics simulation of melting of finite and infinite size silicene
Tjun Kit Min, Tiem Leong Yoon, Thong Leng Lim
We report the melting temperature of free-standing silicene by carrying out molecular dynamics (MD) simulation experiments using optimzed Stillinger-Weber (SW) potential by Zhang {…
Molecular dynamics simulation of melting of finite and inifinite size graphene
Lian Ming Huei, Tiem Leong Yoon, Yee Yeen Soon +1
We investigate the melting phenomena of pristine, free-standing infinite and finite size graphene sheets via molecular dynamics simulation using AIREBO potential as implemented in…
Molecular dynamics simulations and photoluminescence measurements of annealed ZnO surfaces
Tjun Kit Min, Tiem Leong Yoon, Chuo Ann Ling +3
The effect of thermal annealing on wurtzite ZnO, terminated by two surfaces, (0 0 0 ) (which is oxygen-terminated) and (0 0 0 1) (which is Zn-terminated), is investigated v…