Abstract
The geometric and electronic structural properties of symmetric and asymmetric metal cluster-molecule-cluster ′complexes have been explored. The metals include Au, Ag, Pd, and Al, and both benzenedithiol and the three isometric forms of dicyanobenzene are included as bridging molecules. Calculated properties such as cluster-molecule interface geometry, electronic state, degree of metal → molecule charge transfer, metal-molecule mixing in the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy region, the HOMO-LUMO gap, cluster → cluster ′charge transfer as a function of external field strength and direction, and the form of the potential profile across such complexes have been examined. Attempts are made to correlate charge transport with the characteristics of the cluster-complex systems. Indications of rectification in complexes that are asymmetric in the molecule, clusters, and molecule-cluster interfaces are discussed. The results obtained here are only suggestive because of the limitations of the cluster-complex model as it relates to charge transport.
| Original language | English |
|---|---|
| Article number | 234704 |
| Journal | Journal of Chemical Physics |
| Volume | 123 |
| Issue number | 23 |
| DOIs | |
| Publication status | Published - 2005 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Binding at molecule/gold transport interfaces. V. Comparison of different metals and molecular bridges. / Basch, Harold; Ratner, Mark A.
In: Journal of Chemical Physics, Vol. 123, No. 23, 234704, 2005.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Binding at molecule/gold transport interfaces. V. Comparison of different metals and molecular bridges
AU - Basch, Harold
AU - Ratner, Mark A
PY - 2005
Y1 - 2005
N2 - The geometric and electronic structural properties of symmetric and asymmetric metal cluster-molecule-cluster ′complexes have been explored. The metals include Au, Ag, Pd, and Al, and both benzenedithiol and the three isometric forms of dicyanobenzene are included as bridging molecules. Calculated properties such as cluster-molecule interface geometry, electronic state, degree of metal → molecule charge transfer, metal-molecule mixing in the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy region, the HOMO-LUMO gap, cluster → cluster ′charge transfer as a function of external field strength and direction, and the form of the potential profile across such complexes have been examined. Attempts are made to correlate charge transport with the characteristics of the cluster-complex systems. Indications of rectification in complexes that are asymmetric in the molecule, clusters, and molecule-cluster interfaces are discussed. The results obtained here are only suggestive because of the limitations of the cluster-complex model as it relates to charge transport.
AB - The geometric and electronic structural properties of symmetric and asymmetric metal cluster-molecule-cluster ′complexes have been explored. The metals include Au, Ag, Pd, and Al, and both benzenedithiol and the three isometric forms of dicyanobenzene are included as bridging molecules. Calculated properties such as cluster-molecule interface geometry, electronic state, degree of metal → molecule charge transfer, metal-molecule mixing in the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy region, the HOMO-LUMO gap, cluster → cluster ′charge transfer as a function of external field strength and direction, and the form of the potential profile across such complexes have been examined. Attempts are made to correlate charge transport with the characteristics of the cluster-complex systems. Indications of rectification in complexes that are asymmetric in the molecule, clusters, and molecule-cluster interfaces are discussed. The results obtained here are only suggestive because of the limitations of the cluster-complex model as it relates to charge transport.
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U2 - 10.1063/1.1947747
DO - 10.1063/1.1947747
M3 - Article
VL - 123
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 23
M1 - 234704
ER -