Table 1. Total energy (Etotal) and interaction energy (ΔEinter) of electron transfer from porphyrin iron to carbon materials at ambient temperatures.
system | Etotal (mean) (kcal/mol) | std. dev.a | ΔEinter (kcal/mol) |
---|---|---|---|
cytochrome-graphite (Fe2+) | 2889.984 | 13.504 | −4.835 |
cytochrome-graphite (Fe3+) | 2885.149 | 15.693 | |
cytochrome-CNT (Fe2+) | 4615.448 | 15.595 | −8.367 |
cytochrome-CNT (Fe3+) | 4607.081 | 15.051 |
astd. dev.: standard deviation.