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