Can azulene-like molecules function as substitution-free molecular rectifiers?
Can azulene-like molecules function as substitution-free molecular rectifiers?
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类似甘菊环的分子可以充当无取代分子整流器吗？
DOI：
10.1039/c0cp02693j
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发表时间：
2011-08
影响因子：
3.3
通讯作者：
Cheng-Wei Wang
中科院分区：
文献类型：
--
作者：
Kai-Ge Zhou;Yong-Hui Zhang;Le-Jia Wang;Ke-Feng Xie;Yu-Qing Xiong;Hao-Li Zhang;Cheng-Wei Wang
使用非平衡格林函数 - 密度泛函理论（NEGF - DFT）计算，探索了将薁类分子用作一种新型高性能无取代分子整流器的可行性。由……组成的金属 - 分子 - 金属结的电子输运行为
The feasibility of employing azulene-like molecules as a new type of high performance substitution-free molecular rectifier has been explored using NEGF-DFT calculation. The electronic transport behaviors of metal-molecule-metal junctions consisting of various azulene-like dithiol molecules are investigated, which reveals that the azulene-like molecules exhibit high conductance and bias-dependent rectification effects. Among all the substitution-free azulene-like structures, cyclohepta[b]cyclopenta[g]naphthalene exhibits the highest rectification ratio, revealing that the all fused aromatic ring structure and an appropriate separation between the pentagon and heptagon rings are essential for achieving both high conductance and high rectification ratio. The rectification ratio can be increased by substituting the pentagon ring with electron-withdrawing group and/or the heptagon ring with electron donating groups. Further increase of the rectification ratio may also be obtained by lithium adsorption on the pentagon ring. This work reveals that azulene-like molecules may be used as a new class of highly conductive unimolecular rectifiers.
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影响因子：
3.7
作者：
C. Krzeminski;C. Delerue;G. Allan;D. Vuillaume;Robert M. Metzger
通讯作者：
C. Krzeminski;C. Delerue;G. Allan;D. Vuillaume;Robert M. Metzger
影响因子：
3.7
作者：
Brandbyge, M;Mozos, JL;Stokbro, K
通讯作者：
Stokbro, K
影响因子：
3.7
作者：
Jian-wei Zhao;Cui Yu;Nan Wang;Hongmei Liu
通讯作者：
Jian-wei Zhao;Cui Yu;Nan Wang;Hongmei Liu
影响因子：
2.8
作者：
A. Hinchliffe;H. Soscún
通讯作者：
A. Hinchliffe;H. Soscún
影响因子：
3.3
作者：
Lee, T;Wang, WY;Reed, MA
通讯作者：
Reed, MA