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arXiv 0803.3342cond-mat.mes-hall
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强耦合单分子-金属结器件中负微分电阻的起源

Origin of negative differential resistance in a strongly coupled single molecule-metal junction device

Ranjit Pati, Mike McClain, Anirban Bandyopadhyay

摘要:

提出了一种新的机制来解释强耦合单分子-金属结中负微分电阻(NDR)的起源。采用第一性原理方法计算了夹在金电极之间的铁三联吡啶连接分子的量子输运性质。随着外加偏压的增加,发现分子的对称性破缺波函数中出现了一个新的相位,这是由占据和未占据分子轨道的混合引起的。因此,分子和铅之间的耦合发生非线性变化,导致NDR。该模型可用于解释其它类型的金属-分子结器件的负阻现象。

英文摘要:

A new mechanism is proposed to explain the origin of negative differential resistance (NDR) in a strongly coupled single molecule-metal junction. A first-principles quantum transport calculation in a Fe-terpyridine linker molecule sandwiched between a pair of gold electrodes is presented. Upon increasing applied bias, it is found that a new phase in the broken symmetry wavefunction of the molecule emerges from the mixing of occupied and unoccupied molecular orbital. As a consequence, a non-linear change in the coupling between molecule and lead is evolved resulting to NDR. This model can be used to explain NDR in other class of metal-molecule junction device.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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