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

Table 3

Laplacian of electron density ∇² (eÅ⁻⁵) 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
Terminal bonds
S()–C()	−4.207	−4.186	−4.167	−4.142	−4.123	−4.101
S()–C()	−4.217	−4.253	−4.297	−4.301	−4.345	−4.387
Au()–S()	2.950	2.971	3.014	3.024	3.218	3.409
Au()–S()	2.954	2.947	2.925	2.925	2.925	2.925