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

Table 2

Electron density (eÅ⁻³) values 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()	1.017	1.015	1.013	1.010	1.010	1.009
S()–C()	1.018	1.021	1.024	1.025	1.027	1.028
Au()–S()	0.520	0.522	0.525	0.528	0.532	0.538
Au()–S()	0.520	0.517	0.514	0.511	0.489	0.465