Research Article

Interaction Study of Oxygen and Iron-Sulfur Clusters Based on the Density Functional Theory

Table 1

Mulliken atomic population values of O atoms before and after adsorption.

FigureBefore adsorptionAfter adsorption
O1O2O1O2

A00−0.18−0.17
B00−0.17−0.11
C00−0.06−0.08
d00−0.05−0.06
e00−0.06−0.05
f00−0.17−0.10