Comparative Study of Ag Nanostructures: Molecular Simulations, Electrochemical Behavior, and Antibacterial Effect

Table 1

Calculation of HOMO and LUMO energy levels of AgNPs.

Structure	HOMO (Ha)	LUMO (Ha)	Gap (Ha)	Binding energy (eV)	Binding energy/atom (eV)
Ag CO55	−0.134055	−0.119645	0.0144	−98.38302	−1.7888
Ag Dh55	−0.142562	−0.11284	0.0297	−99.03232	−1.8006
Ag Ih55	−0.129181	−0.096796	0.0324	−100.82873	−1.8332