Table 2 Calculated HOMO energy (EH), LUMO energy (EL), HOMO–LUMO energy gap (Eg), Fermi level energy (EF) and work function (ϕ). All data are in eV.
From: In silico investigation on sensing of tyramine by boron and silicon doped C60 fullerenes
Structure | EH | EL | Eg | EF | Φ |
|---|---|---|---|---|---|
Tyramine | − 5.79 | − 0.02 | 5.77 | − 2.91 | 2.91 |
C60 | − 5.98 | − 3.23 | 2.75 | − 4.61 | 4.61 |
BC59 | − 5.66 | − 3.22 | 2.44 | − 4.44 | 4.44 |
SiC59 | − 5.82 | − 3.65 | 2.17 | − 4.74 | 4.74 |
Tyramine@C60(a) | − 5.84 | − 3.16 | 2.68 | − 4.50 | 4.50 |
Tyramine@C60(b) | − 5.84 | − 3.17 | 2.67 | − 4.51 | 4.51 |
Tyramine@C59B(a) | − 4.81 | − 2.75 | 2.06 | − 3.78 | 3.78 |
Tyramine@C59B(b) | − 4.99 | − 2.82 | 2.17 | − 3.91 | 3.91 |
Tyramine@C59Si(a) | − 4.68 | − 2.61 | 2.07 | − 3.65 | 3.65 |
Tyramine@C59Si(b) | − 4.78 | − 2.64 | 2.14 | − 3.71 | 3.71 |
