Theoretical Investigation of Mercury Cluster and Surface with Boron Nitride Surface
Paper ID : 1627-ICNS
Razieh Morad *
UNESCO-UNISA Africa Chair in Nanosciences/Nanotechnology, College of Graduate StudiesUniversity of South Africa (UNISA)PretoriaSouth Africa
Recently our experimental observation showed that Mercury nanoparticles as the inert material can stabilize after adsorption on the boron nitride (BN) surface. In order to explain this experimental evidence the density functional theory (DFT) with PW91 and PBE functionals including the scalar relativistic effects are used to calculate the interaction of mercury with the boron-nitride surface. Mercury cluster interacts weakly with the studied surface and the binding energies are about 0.2 to 0.8eV. This calculation indicates the importance of relativistic effect on the nature and strength of Hg particle adsorption on BN surface.
Density functional theory, mercury, weak vdW interaction, relativistic effects
Status : Abstract Accepted (Poster Presentation)