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篇目详细内容 |
【篇名】 |
First-principles calculation on the conductance of ruthenium-quasi cumulene-ruthenium molecular junctions |
【刊名】 |
Frontiers of Physics in China |
【刊名缩写】 |
Front. Phys. China |
【ISSN】 |
1673-3487 |
【EISSN】 |
1673-3606 |
【DOI】 |
10.1007/s11467-009-0020-z |
【出版社】 |
Higher Education Press and Springer-Verlag |
【出版年】 |
2009 |
【卷期】 |
4
卷3期 |
【页码】 |
398-402
页,共
5
页 |
【作者】 |
Jing NING (宁静);
Xin SHEN
(沈昕);
Zi-yong
SHEN (申自勇);
Xing-yu
ZHAO (赵兴钰);
Shi-min HOU (侯士敏);
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【关键词】 |
molecular electronic devices; density functional theory; non-equilibrium Green’s function; carbon monatomic chains |
【摘要】 |
The conductance of a family of ruthenium-quasi cumulene-ruthenium molecular junctions including different numbers of carbon atoms, both in even numbers and odd numbers, are investigated using a fully self-consistent ab initio approach which combines the non-equilibrium Green’s function formalism with density functional theory. Our calculations demonstrate that although the overall transport properties of the Ru-quasi cumulene-Ru junctions with an even number of carbon atoms are different from those of the junctions with an odd number of carbon atoms, the difference between the corresponding currentvoltage (I−V) characteristics of these molecular junctions declines to lesser than 16% when the voltage goes up. In each group, the molecular junctions give a large transmission around the Fermi level since the Ru-C πbonds can extend the π conjugation of the carbon chains into the Ru electrodes, and their I−Vcharacteristics are almost linear and independent of the chain length, illustrating potential applications as conducting molecular wires in future molecular electronic devices and circuits. |
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