Table 2. Charge Rearrangement (in Electrons, e) on the Constituents of NaPSs/S8 Species before (after) Adsorption on C2Na.
| ∑S | Na1 | Na2 | ∑ | |
|---|---|---|---|---|
| Na2S | –1.48 (−0.26) | 0.74 (0.86) | 0.74 (0.88) | (1.48) |
| Na2S2 | –1.72 (−0.76) | 0.86 (0.87) | 0.86 (0.88) | (0.99) |
| Na2S4 | –1.70 (−0.71) | 0.85 (0.88) | 0.85 (0.86) | (1.03) |
| Na2S6 | –1.71 (−1.30) | 0.85 (0.88) | 0.86 (0.85) | (0.43) |
| Na2S8 | –1.70 (−1.39) | 0.85 (0.88) | 0.85 (0.86) | (0.34) |
| S8 | (0.01) | (0.01) |
a
Plus and minus signs are referred to as charge lost and charge gained. The first column is the sum of charges on the S atoms, and the last column equals the total charge donated to C2N.