Volume 6, Issue 4
Theoretical Studies on Electronic Transport Properties of 2,5-Dimercapto-Pyridazin Molecular Junctions: Influence of $CO$ and $H_2O$ Molecules

Ying-Feng Zhang, Xiao-Hua Yi, Zheng Zhang, Jun-Xia Sun & Zong-Liang Li

J. At. Mol. Sci., 6 (2015), pp. 263-271.

Published online: 2015-06

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  • Abstract

Based on first-principles calculations, the electrode force acted on 2,5-dimercapto-pyridazin molecular device is studied. The pressing effects of $CO$ and $H_2O$ molecules on the 2,5-dimercapto-pyridazin molecular junctions are also studied at B3LYP level to simulate the effects of little ambient molecules on the functional molecular junctions. The electronic transport properties of 2,5-dimercapto-pyridazin molecular junction with the pressing of $CO$ and $H_2O$ molecules are studied by employing elastic scattering Green's function method. The numerical results show that the 2,5-dimercapto-pyridazin can be squeezed out of the electrode gap when the electrode distance is compressed to 1.02 nm. It needs about 1.5 nN stretching force to break down the 2,5-dimercapto-pyridazin molecular junction, which agrees with the experiment probes very well. The 2,5-dimercapto-pyridazin molecule is bent by the pressing of $CO$ or $H_2O$ molecule, and is pushed to the edge of Au (111) triangles with the terminal S atoms first to the bridge and then to the top positions of Au (111) triangles, until at last one terminal S atom is pushed out of Au (111) triangle. The pressing of $CO$ and $H_2O$ molecules to the molecular junctions will enhance the couplings between molecule and electrodes, which further enhances nonresonant transmission of the molecular junctions.

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COPYRIGHT: © Global Science Press

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lizongliang@sdnu.edu.cn (Zong-Liang Li)

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@Article{JAMS-6-263, author = {Zhang , Ying-FengYi , Xiao-HuaZhang , ZhengSun , Jun-Xia and Li , Zong-Liang}, title = {Theoretical Studies on Electronic Transport Properties of 2,5-Dimercapto-Pyridazin Molecular Junctions: Influence of $CO$ and $H_2O$ Molecules}, journal = {Journal of Atomic and Molecular Sciences}, year = {2015}, volume = {6}, number = {4}, pages = {263--271}, abstract = {

Based on first-principles calculations, the electrode force acted on 2,5-dimercapto-pyridazin molecular device is studied. The pressing effects of $CO$ and $H_2O$ molecules on the 2,5-dimercapto-pyridazin molecular junctions are also studied at B3LYP level to simulate the effects of little ambient molecules on the functional molecular junctions. The electronic transport properties of 2,5-dimercapto-pyridazin molecular junction with the pressing of $CO$ and $H_2O$ molecules are studied by employing elastic scattering Green's function method. The numerical results show that the 2,5-dimercapto-pyridazin can be squeezed out of the electrode gap when the electrode distance is compressed to 1.02 nm. It needs about 1.5 nN stretching force to break down the 2,5-dimercapto-pyridazin molecular junction, which agrees with the experiment probes very well. The 2,5-dimercapto-pyridazin molecule is bent by the pressing of $CO$ or $H_2O$ molecule, and is pushed to the edge of Au (111) triangles with the terminal S atoms first to the bridge and then to the top positions of Au (111) triangles, until at last one terminal S atom is pushed out of Au (111) triangle. The pressing of $CO$ and $H_2O$ molecules to the molecular junctions will enhance the couplings between molecule and electrodes, which further enhances nonresonant transmission of the molecular junctions.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.092015.101015a}, url = {http://global-sci.org/intro/article_detail/jams/8281.html} }
TY - JOUR T1 - Theoretical Studies on Electronic Transport Properties of 2,5-Dimercapto-Pyridazin Molecular Junctions: Influence of $CO$ and $H_2O$ Molecules AU - Zhang , Ying-Feng AU - Yi , Xiao-Hua AU - Zhang , Zheng AU - Sun , Jun-Xia AU - Li , Zong-Liang JO - Journal of Atomic and Molecular Sciences VL - 4 SP - 263 EP - 271 PY - 2015 DA - 2015/06 SN - 6 DO - http://doi.org/10.4208/jams.092015.101015a UR - https://global-sci.org/intro/article_detail/jams/8281.html KW - molecular device, 2 KW - 5-dimercapto-pyridazin molecule, electronic transport properties, effect of small ambient molecule. AB -

Based on first-principles calculations, the electrode force acted on 2,5-dimercapto-pyridazin molecular device is studied. The pressing effects of $CO$ and $H_2O$ molecules on the 2,5-dimercapto-pyridazin molecular junctions are also studied at B3LYP level to simulate the effects of little ambient molecules on the functional molecular junctions. The electronic transport properties of 2,5-dimercapto-pyridazin molecular junction with the pressing of $CO$ and $H_2O$ molecules are studied by employing elastic scattering Green's function method. The numerical results show that the 2,5-dimercapto-pyridazin can be squeezed out of the electrode gap when the electrode distance is compressed to 1.02 nm. It needs about 1.5 nN stretching force to break down the 2,5-dimercapto-pyridazin molecular junction, which agrees with the experiment probes very well. The 2,5-dimercapto-pyridazin molecule is bent by the pressing of $CO$ or $H_2O$ molecule, and is pushed to the edge of Au (111) triangles with the terminal S atoms first to the bridge and then to the top positions of Au (111) triangles, until at last one terminal S atom is pushed out of Au (111) triangle. The pressing of $CO$ and $H_2O$ molecules to the molecular junctions will enhance the couplings between molecule and electrodes, which further enhances nonresonant transmission of the molecular junctions.

Ying-Feng Zhang, Xiao-Hua Yi, Zheng Zhang, Jun-Xia Sun & Zong-Liang Li. (2019). Theoretical Studies on Electronic Transport Properties of 2,5-Dimercapto-Pyridazin Molecular Junctions: Influence of $CO$ and $H_2O$ Molecules. Journal of Atomic and Molecular Sciences. 6 (4). 263-271. doi:10.4208/jams.092015.101015a
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