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

Table 1

Bond lengths (Å) of terminal bonds of Au and S substituted TTF based molecule for zero and various applied EFs (VÅ⁻¹).

Bonds	Applied electric field
	0.00	0.04	0.08	0.12	0.16	0.20
S()–C()	1.838	1.839	1.84	1.841	1.842	1.842
S()–C()	1.837	1.835	1.833	1.833	1.830	1.828
Au()–S()	2.401	2.399	2.396	2.395	2.392	2.388
Au()–S()	2.401	2.403	2.407	2.410	2.433	2.463