| | |
| | |
Stat |
Members: 3645 Articles: 2'506'133 Articles rated: 2609
26 April 2024 |
|
| | | |
|
Article overview
| |
|
Dithiocarbamate Anchoring in Molecular Wire Junctions: A First Principles Study | Zhenyu Li
; D. S. Kosov
; | Date: |
27 Feb 2007 | Journal: | J. Phys. Chem. B, 110 (20), 9893-9898, 2006 | Subject: | Materials Science; Mesoscopic Systems and Quantum Hall Effect | Abstract: | Recent experimental realization [J. Am. Chem. Soc., 127 (2005) 7328] of various dithiocarbamate self assembly on gold surface opens the possibility for use of dithiocarbamate linkers to anchor molecular wires to gold electrodes. In this paper, we explore this hypothesis computationally. We computed the electron transport properties of 4,4’-bipyridine (BP), 4,4’-bipyridinium-1,1’-bis(carbodithioate) (BPBC), 4-(4’-pyridyl)-peridium-1-carbodithioate (BPC) molecule junctions based on the density functional theory and non-equilibrium Green’s functions. We demonstrated that the stronger molecule-electrode coupling associated with the conjugated dithiocarbamate linker broadens transmission resonances near the Fermi energy. The broadening effect along with the extension of the $pi$ conjugation from the molecule to the gold electrodes lead to enhanced electrical conductance for BPBC molecule. The conductance enhancement factor is as large as 25 at applied voltage bias 1.0 V. Rectification behavior is predicted for BPC molecular wire junction, which has the asymmetric anchoring groups. | Source: | arXiv, cond-mat/0702623 | Services: | Forum | Review | PDF | Favorites |
|
|
No review found.
Did you like this article?
Note: answers to reviews or questions about the article must be posted in the forum section.
Authors are not allowed to review their own article. They can use the forum section.
browser Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)
|
| |
|
|
|
| News, job offers and information for researchers and scientists:
| |