In this work, the transport properties of carbon atom chains sandwiched between Au (100) nanoelectrodes with different anchored structures have been studied using a combination of first principles and nonequilibrium Green’s function. The results show that the transport properties of the carbon chain are not only related to the chain length and the number of C atoms (odd/even), but also related to the anchoring structure of nanoelectrodes. For the same chain length and bias voltage, the current of the H–H model is about three times that of the T–T model due to more charge transfer. Meanwhile, it was also found that the C atom in contact with the electrode has a large amount of charge transfer, which provides an effective way for the electronic doping of semiconductor devices. These findings can provide theoretical support for the design of molecular devices based on the C-chain.

中文翻译：

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阐明锚定几何对碳原子链电子传输的影响

在这项工作中，结合第一原理和非平衡格林函数，研究了夹在具有不同锚定结构的 Au (100) 纳米电极之间的碳原子链的传输特性。结果表明，碳链的输运性质不仅与链长和碳原子数（奇/偶）有关，还与纳米电极的锚定结构有关。对于相同的链长和偏置电压，由于更多的电荷转移，H-H 模型的电流约为 T-T 模型的 3 倍。同时，还发现与电极接触的C原子具有大量的电荷转移，这为半导体器件的电子掺杂提供了有效途径。