Table 2. Charge Transferred (in e) from LiPSs and S8 Clusters to the Nanosheets after Adsorption.
Li2S | Li2S2 | Li2S4 | Li2S6 | Li2S8 | S8 | |
---|---|---|---|---|---|---|
B2C4P2 | –0.74 | –0.60 | –0.05 | –0.04 | –0.01 | 0.03 |
B3C2P3 | –0.55 | –0.45 | –0.12 | –0.02 | –0.02 | 0.04 |
Li2S | Li2S2 | Li2S4 | Li2S6 | Li2S8 | S8 | |
---|---|---|---|---|---|---|
B2C4P2 | –0.74 | –0.60 | –0.05 | –0.04 | –0.01 | 0.03 |
B3C2P3 | –0.55 | –0.45 | –0.12 | –0.02 | –0.02 | 0.04 |