Abstract
Current-voltage characteristics of gold-benzene-1,4-dithiol-gold junctions are calculated using a combined density functional theory/non-equilibrium Green's functions approach with local atomic basis sets. Improving the basis set with the addition of polarization or diffuse functions has some effect on the computed I-V curves, but even the small valence double zeta sets yield reasonable results. The results obtained using the hybrid B3LYP functional give slightly smaller conductance than those obtained using the pure BPW91 approach. Substituting Cl for H on the bridging molecule has only a small effect on the I-V curves.
| Original language | English |
|---|---|
| Pages (from-to) | 427-429 |
| Number of pages | 3 |
| Journal | Chemical Physics Letters |
| Volume | 388 |
| Issue number | 4-6 |
| DOIs | |
| Publication status | Published - Apr 21 2004 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Atomic and Molecular Physics, and Optics
Cite this
Current-voltage curves for molecular junctions : The effect of Cl substituents and basis set composition. / Bauschlicher, Charles W.; Lawson, John W.; Ricca, Alessandra; Xue, Yongqiang; Ratner, Mark A.
In: Chemical Physics Letters, Vol. 388, No. 4-6, 21.04.2004, p. 427-429.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Current-voltage curves for molecular junctions
T2 - The effect of Cl substituents and basis set composition
AU - Bauschlicher, Charles W.
AU - Lawson, John W.
AU - Ricca, Alessandra
AU - Xue, Yongqiang
AU - Ratner, Mark A
PY - 2004/4/21
Y1 - 2004/4/21
N2 - Current-voltage characteristics of gold-benzene-1,4-dithiol-gold junctions are calculated using a combined density functional theory/non-equilibrium Green's functions approach with local atomic basis sets. Improving the basis set with the addition of polarization or diffuse functions has some effect on the computed I-V curves, but even the small valence double zeta sets yield reasonable results. The results obtained using the hybrid B3LYP functional give slightly smaller conductance than those obtained using the pure BPW91 approach. Substituting Cl for H on the bridging molecule has only a small effect on the I-V curves.
AB - Current-voltage characteristics of gold-benzene-1,4-dithiol-gold junctions are calculated using a combined density functional theory/non-equilibrium Green's functions approach with local atomic basis sets. Improving the basis set with the addition of polarization or diffuse functions has some effect on the computed I-V curves, but even the small valence double zeta sets yield reasonable results. The results obtained using the hybrid B3LYP functional give slightly smaller conductance than those obtained using the pure BPW91 approach. Substituting Cl for H on the bridging molecule has only a small effect on the I-V curves.
UR - http://www.scopus.com/inward/record.url?scp=1842738426&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=1842738426&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2004.03.038
DO - 10.1016/j.cplett.2004.03.038
M3 - Article
AN - SCOPUS:1842738426
VL - 388
SP - 427
EP - 429
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -