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

Table 4

Bond energy density (HÅ⁻³) values of terminal bonds of Au and S substituted TTF based molecule for the zero and various applied EFs (VÅ⁻¹).

Bonds	Applied electric field
	0.00	0.04	0.08	0.12	0.16	0.20
Terminal bonds
S()–C()	−0.619	−0.618	−0.617	−0.615	−0.616	−0.671
S()–C()	−0.621	−0.624	−0.628	−0.629	−6.400	−0.646
Au()–S()	−0.156	−0.157	−0.159	−0.157	−0.146	−0.161
Au()–S()	−0.156	−0.155	−0.153	−0.151	−0.144	−0.124