Table 3 The obtained values of the energy of HOMO/LUMO boundary orbitals and the energy gap in the intensity of different electric fields (All values are in eV).
From: DFT and QTAIM analysis of fluorenol and fluorenone in molecular nanoelectronics
Field strength (10−4 a.u.) | Au-A-Au | Au-B-Au | ||||
|---|---|---|---|---|---|---|
LUMO | HOMO | HLG | LUMO | HOMO | HLG | |
0 | − 2.69 | − 7.01 | 4.32 | − 2.76 | − 6.74 | 3.98 |
20 | − 2.93 | − 6.98 | 4.05 | − 2.76 | − 6.25 | 3.49 |
40 | − 3.19 | − 6.94 | 3.74 | − 3.35 | − 5.80 | 2.45 |
60 | − 3.53 | − 6.81 | 3.28 | − 3.53 | − 5.54 | 2.01 |
80 | − 3.80 | − 6.75 | 2.94 | − 3.74 | − 5.59 | 1.85 |
100 | − 4.08 | − 6.68 | 2.60 | − 4.16 | − 5.79 | 1.63 |
