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 - <p style="text-align: justify;">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&#39;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.</p>