Can azulene-like molecules function as substitution-free molecular rectifiers?
作者： Kai-Ge Zhou , Yong-Hui Zhang , Le-Jia Wang , Ke-Feng Xie , Yu-Qing Xiong
DOI: 10.1039/C0CP02693J
关键词: Ring (chemistry) 、 Computational chemistry 、 Lithium 、 Heptagon 、 Conductance 、 Chemistry 、 Molecule 、 Rectification 、 Dithiol 、 Crystallography 、 Azulene
摘要: The feasibility of employing azulene-like molecules as a new type high performance substitution-free molecular rectifier has been explored using NEGF-DFT calculation. electronic transport behaviors metal-molecule-metal junctions consisting various dithiol are investigated, which reveals that the exhibit conductance and bias-dependent rectification effects. Among all structures, cyclohepta[b]cyclopenta[g]naphthalene exhibits highest ratio, revealing fused aromatic ring structure an appropriate separation between pentagon heptagon rings essential for achieving both ratio. ratio can be increased by substituting with electron-withdrawing group and/or electron donating groups. Further increase may also obtained lithium adsorption on ring. This work used class highly conductive unimolecular rectifiers.
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