Speaker
Dr
Thabo Letsoalo
(University of Limpopo)
Description
Density functional based tight-binding method (DFTB+) is code which can calculate the small atoms electronic properties and molecular dynamics of large structures. We used parameterization techniques to study pentlandite minerals and large structure using a density functional based tight-binding (DFTB+) method. Pentlandite structures are the transitional-metal sulfides of the Fe, Ni group elements, and Co9S8being the only known binary phase. We developed sets of parameters for Co9S8, Fe9S8, Ni 9S8, and Fe4Ni5S8mineral compounds. However Co-S, Fe-S, Ni-S and S-S interaction pairs produced a good bond lengths and the lattice parameters of these pentlandites minerals sulfides gave a good agreement of DFT-based calculations and experimental results. We calculated molecular dynamics on (1 1 1) surface Co9S8 nanoparticle from 300K to 1000K, and showed a zero band gap at a higher temperature. Supercell of pentlandite structure Fe4Ni5S8 with 1864 atoms, the density of states (DOS) showed a band gap structure with a zero Fermi energy. We alloyed supercell of pentlandite structure Fe4Ni5S8 of 1864 atoms with oxygen and changed the electronic properties with significance importance properties of pentlandites minerals.
Level for award<br> (Hons, MSc, <br> PhD, N/A)?
N/A
Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?
no
Main supervisor (name and email)<br>and his / her institution
Prof Phuti Ngoepe
Phuti.Ngoepe@ul.ac.za
University of Limpopo
Apply to be<br> considered for a student <br> award (Yes / No)?
No
Primary author
Dr
Thabo Letsoalo
(University of Limpopo)
Co-author
Prof.
Phuti Ngoepe
(University of Limpopo)
