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First-principles study of charge transport across alkene thiolate self-assembled monolayers
Carrying out first-principles density-functional and matrix-Green’s function calculations, we study the electron tunneling through self-assembled monolayers (SAMs) of conjugated n-alkene chains (n = 8, 12, 16, and 30) bridged to Au(111) electrodes via monothiolate and dithiolate contacts. In contrast to the semiconducting behavior of bulk polyacetylenes, we do not find any current decay up to 30-alkene chain length. Comparing tiholate and dithiolate cases, we observe only a small difference in their resistance (ratio of 2.8), or minor dependence of charge transport characteristics on the contacts. We thus predict that ideal nanoscale alkene chains can be a good wire component for molecular electronics.
First-principles study of charge transport across alkene thiolate self-assembled monolayers
Carrying out first-principles density-functional and matrix-Green’s function calculations, we study the electron tunneling through self-assembled monolayers (SAMs) of conjugated n-alkene chains (n = 8, 12, 16, and 30) bridged to Au(111) electrodes via monothiolate and dithiolate contacts. In contrast to the semiconducting behavior of bulk polyacetylenes, we do not find any current decay up to 30-alkene chain length. Comparing tiholate and dithiolate cases, we observe only a small difference in their resistance (ratio of 2.8), or minor dependence of charge transport characteristics on the contacts. We thus predict that ideal nanoscale alkene chains can be a good wire component for molecular electronics.
First-principles study of charge transport across alkene thiolate self-assembled monolayers
Yong-Hoon Kim, (author) / Goddard III, William A. (author)
2006-10-01
355522 byte
Conference paper
Electronic Resource
English
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