Table 9: Isosurface representation of molecular orbitals of Au and S substituted TTF based molecule for the zero and maximum applied electric field (0.20 VÅ−1), which are drawn at 0.05 au surface values.

EF (VÅ−1)0.000.20

LUMO +2

LUMO +1

LUMO

HOMO

HOMO −1

HOMO −2