Research Article
Charge Density Analysis and Transport Properties of TTF Based Molecular Nanowires: A DFT Approach
Table 5
Atomic charges (e) of terminal atoms for the zero and various applied electric fields (first line CHELPG charges, second line MK charges).
| Atom | Applied electric field (VÅ−1) | 0.00 | 0.04 | 0.08 | 0.12 | 0.16 | 0.20 |
| S() | −0.333 | −0.332 | −0.332 | −0.331 | −0.331 | −0.331 | −0.302 | −0.303 | −0.302 | −0.307 | −0.307 | −0.293 |
| S() | −0.333 | −0.333 | −0.333 | −0.333 | −0.333 | −0.348 | −0.303 | −0.303 | −0.303 | −0.307 | −0.307 | −0.310 |
| Au() | 0.175 | 0.177 | 0.177 | 0.179 | 0.181 | 0.183 | 0.156 | 0.157 | 0.157 | 0.159 | 0.161 | 0.165 |
| Au() | 0.177 | 0.177 | 0.177 | 0.176 | 0.176 | 0.176 | 0.159 | 0.158 | 0.158 | 0.158 | 0.156 | 0.155 |
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