Volume 6, Issue 4
Theoretical studies on electronic transportproperties of 2,5-dimercapto- pyridazin molecularjunctions: 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

Preview Full PDF 3 610
Export citation
  • Abstract

Based on first-principles calculations, the electrode force acted on 2,5-dimer capto-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-pyridazinmolecular 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 is need about 1.5 nN stretching force to break down the 2,5-dimercapto-pyridazinmolecular junction, which agrees with the experiment probes very well. The 2,5-dimercapto-pyridazinmolecule 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.

  • Keywords

molecular device 2 5-dimercapto-pyridazin molecule electronic transport properties effect of small ambient molecule

  • AMS Subject Headings

  • Copyright

COPYRIGHT: © Global Science Press

  • Email address

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

  • BibTex
  • RIS
  • TXT
@Article{JAMS-6-263, author = {Zhang , Ying-Feng and Yi , Xiao-Hua and Zhang , Zheng and Sun , Jun-Xia and Li , Zong-Liang }, title = {Theoretical studies on electronic transportproperties of 2,5-dimercapto- pyridazin molecularjunctions: 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-dimer capto-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-pyridazinmolecular 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 is need about 1.5 nN stretching force to break down the 2,5-dimercapto-pyridazinmolecular junction, which agrees with the experiment probes very well. The 2,5-dimercapto-pyridazinmolecule 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 transportproperties of 2,5-dimercapto- pyridazin molecularjunctions: 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://dor.org/10.4208/jams.092015.101015a UR - https://global-sci.org/intro/jams/8281.html KW - molecular device KW - 2 KW - 5-dimercapto-pyridazin molecule KW - electronic transport properties KW - effect of small ambient molecule AB - Based on first-principles calculations, the electrode force acted on 2,5-dimer capto-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-pyridazinmolecular 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 is need about 1.5 nN stretching force to break down the 2,5-dimercapto-pyridazinmolecular junction, which agrees with the experiment probes very well. The 2,5-dimercapto-pyridazinmolecule 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 transportproperties of 2,5-dimercapto- pyridazin molecularjunctions: influence of CO and H 2O molecules. Journal of Atomic and Molecular Sciences. 6 (4). 263-271. doi:10.4208/jams.092015.101015a
Copy to clipboard
The citation has been copied to your clipboard