Table 2. Chemical Characterization of all Simulated Systems Representing Different Carbon Nanomaterials.
| material | functionalization | chemical composition |
|---|---|---|
| tetrahedral amorphous carbon (ta-C) | C1944 | |
| graphene | C416 | |
| bilayer graphene | C1664 | |
| trilayer graphene | C2496 | |
| graphene oxide (GO) | –OH, –C–O–C– | C336 (OH)86 (O)39 H54 |
| reduced graphene oxide (rGO) | –OH, –C–O–C– | C336 (OH)20 (O)14 H57 |
| CNT | C660 | |
| CNT–OH–low | –OH | C660 (OH)19 |
| CNT–OH-high | –OH | C660 (OH)76 |
| CNT–COOH-low | –COOH | C660 (COOH)5 |
| CNT–COOH-high | –COOH | C660 (COOH)77 |
| CNT–COO–-low | –COO– | C660 (COO–)5 |
| CNT–COO–-high | –COO– | C660 (COO–)20 |
| CNT–NH2-low | –NH2 | C660 (NH2)10 |
| CNT–NH2-high | –NH2 | C660 (NH2)79 |
| CNT–NH3+-low | –NH3+ | C660 (NH3+)10 |
| CNT–NH3+-high | –NH3+ | C660 (NH3+)20 |