Figure 5
From: Mercury goes Solid at room temperature at nanoscale and a potential Hg waste storage
The charge density difference between Mercury and the hBN surface of configuration (a) the fcc cluster of Mercury on hBN, (b) the Hg (101) surface on hBN surface, (c) 2 layers of Hg (101) surface on hBN surface, and (d) the Hg (003) surface on hBN surface. The structures are optimized using the plane-wave basis sets at the PBE/D3 level of theory, including the scalar relativistic effect in the pseudopotentials. The iso-value of the charge difference is fixed to 0.0001 e/a.u.3. Yellow and blue colors indicate positive and negative levels that correspond to the gain and loss of electrons.
