Table 1. Charge Transfer and Binding Energy Upon Joining CNTs and C60Br24 or Upon Adsorption of Gas Moleculesa.
| structure (A@B) | charge transfer (e) | binding energy (eV) |
|---|---|---|
| C60Br24@SWCNT | 0.616 | –1.126 |
| SWCNT@H2S | 0.011 | –0.274 |
| C60Br24@H2S | 0.037 | –0.014 |
| SWCNT/C60Br24@H2S | 0.004 (0.642) | –0.352 |
| C60@H2S | 0.004 | –0.001 |
| SWCNT@NO | 0.014 | –0.061 |
| C60Br24@NO | 0.137 | –0.113 |
| SWCNT/C60Br24@NO | 0.066 (0.831) | –0.524 |
| C60@NO | 0.068 | –0.030 |
a
For structure A@B, charge transfer is defined as electrons transferred from B to A. The value in parentheses refers to charge transfer in C60Br24@CNT in the presence of H2S or NO. Binding energy is defined as EB = ESens+Mol – (ESens + EMol), where ESens+Mol is the total energy of the sensor with the adsorbed molecule, ESens is the energy of the sensor, and EMol is the energy of molecules.