Theoretical Investigation on the Electron Transport Path through the Porphyrin Molecules and Chemisorption of CO
In this report, we studied the electron transport through cyclic π-conjugated molecules. The model system consists of metalloporphyrin with two thiol groups at either 9,11-substitution (P-connection) or 1,5-substitution (D-connection) which form chemical bonds with gold electrodes. We investigated 1...
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Published in | Journal of physical chemistry. C Vol. 113; no. 17; pp. 7416 - 7423 |
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Main Authors | , , , , , , , |
Format | Journal Article |
Language | English |
Published |
American Chemical Society
30.04.2009
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Subjects | |
Online Access | Get full text |
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Summary: | In this report, we studied the electron transport through cyclic π-conjugated molecules. The model system consists of metalloporphyrin with two thiol groups at either 9,11-substitution (P-connection) or 1,5-substitution (D-connection) which form chemical bonds with gold electrodes. We investigated 10 typical bivalent metals as the metal−molecule−metal junctions using first principle density functional theory and nonequilibrium Green’s function calculations. Due to the particular electron transport paths, all models in P-connection show similar I−V curves, indicating that the electron does not pass through the metal center in this configuration. In the D-connection, the electron takes the path through the metal center, leading to considerable difference in the I−V curves between the different metalloporphyrins. This means that the D-connected metalloporphyrin is potentially applicable in chemical sensor. We also studied a prototype for chemosensing the CO molecule theoretically at the same level. |
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ISSN: | 1932-7447 1932-7455 |
DOI: | 10.1021/jp900335p |