Research Article
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 |
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