XXXI International Mineral Processing Congress 2024 Proceedings/Washington, DC/Sep 29–Oct 3 1179
Figure 7. Adsorption configuration and differential charge density diagram of the complex on scheelite (112) crystal surface
Figure 8. The common cleavage planes of (a)scheelite(112), (b)wolframite(010), and
(c) cassiterite(100)
Table 4. The |E
HOMO(mineral) -E
LUMO(Pb-BHA) |results of Pb-BHA and minerals
Minerals Scheelite /a.u. Wolframite /a.u. Cassiterite/a.u.
|E
HOMO(minerals) -E
LUMO(Pb-BHA) |0.195647 0.18685 0.177836
Table 5. Frontier orbital energies of scheelite (112), wolframite (010), and cassiterite (100) planes
Minerals E
HOMO /a.u. E
LUMO /a.u. ΔE=|E
HOMO
-E
LUMO
|
Scheelite v –0.12277 0.11856
Wolframite –0.23253 –0.13254 0.09999
Cassiterite –0.22352 –0.19229 0.03123
Figure 7. Adsorption configuration and differential charge density diagram of the complex on scheelite (112) crystal surface
Figure 8. The common cleavage planes of (a)scheelite(112), (b)wolframite(010), and
(c) cassiterite(100)
Table 4. The |E
HOMO(mineral) -E
LUMO(Pb-BHA) |results of Pb-BHA and minerals
Minerals Scheelite /a.u. Wolframite /a.u. Cassiterite/a.u.
|E
HOMO(minerals) -E
LUMO(Pb-BHA) |0.195647 0.18685 0.177836
Table 5. Frontier orbital energies of scheelite (112), wolframite (010), and cassiterite (100) planes
Minerals E
HOMO /a.u. E
LUMO /a.u. ΔE=|E
HOMO
-E
LUMO
|
Scheelite v –0.12277 0.11856
Wolframite –0.23253 –0.13254 0.09999
Cassiterite –0.22352 –0.19229 0.03123