Charge Density Analysis and Transport Properties of TTF Based Molecular Nanowires: A DFT Approach

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)	0.00	0.20
LUMO +2
LUMO +1
LUMO
HOMO
HOMO −1
HOMO −2