Hydration effect on the electronic transport properties of oligomeric phenylene ethynylene molecular junctions |
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Authors: | Li Zong-Liang Li Huai-Zhi Ma Yong ZhangGuang-Ping and Wang Chuan-Kui |
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Institution: | Physics and Electronics College, Shandong Normal University, Jinan 250014, China |
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Abstract: | A first-principles computational method based on the
hybrid density functional theory is developed to simulate the
electronic transport properties of oligomeric phenylene ethynylene
molecular junctions with H2O molecules accumulated in the
vicinity as recently reported by Na {\it et al.}
\wx{Nanotechnology}{18} 424001 (2007)]. The numerical results show
that the hydrogen bonds between the oxygen atoms of the oligomeric
phenylene ethynylene molecule and H2O molecules result in the
localisation of the molecular orbitals and lead to the lower
transition peaks. The H2O molecular chains accumulated in the
vicinity of the molecular junction can not only change the
electronic structure of the molecular junctions, but also open
additional electronic transport pathways. The obvious influence of
H2O molecules on the electronic structure of the molecular
junction and its electronic transport properties is thus
demonstrated. |
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Keywords: | hydration effect electronic transport properties oligomeric phenylene ethynylene molecular junction |
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