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arXiv · 1507.08078

Study of the effect of semi-infinite crystalline electrodes on transmission of gold atomic wires using DFT

Abdul Sattar·Raja Junaid Amjad·Sumaira Yasmeen·Hafsa Javed·Hamid Latif·Hasan Mahmood·Azmat Iqbal·Arslan Usman·Majid Niaz Akhtar·Salman Naeem Khan·M. R. Dousti
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Abstract

First principle calculations of the conductance of gold wires containing 3-8 atoms each with 2.39 Å bond length were performed using density functional theory. Three different configuration of wire/electrodes were used. For zigzag wire with semi-infinite crystalline electrodes, even-odd oscillation is observed which is consistent with the previously reported results. A lower conductance was observed for the chain in semi-infinite crystalline electrodes compared to the chains suspended in wire-like electrode. The calculated transmission spectrum for the straight and zig-zag wires suspended between semi-infinite crystalline electrodes showed suppression of transmission channels due to electron scattering occurring at the electrode-wire interface.

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Abdul Sattar, Raja Junaid Amjad, Sumaira Yasmeen, Hafsa Javed, Hamid Latif, Hasan Mahmood, Azmat Iqbal, Arslan Usman, Majid Niaz Akhtar, Salman Naeem Khan, M. R. Dousti. 2015-07-29. Study of the effect of semi-infinite crystalline electrodes on transmission of gold atomic wires using DFT. https://doi.org/10.1016/j.physe.2015.12.011

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