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.
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
Level for award<br> (Hons, MSc, <br> PhD, N/A)?
N/A
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)
