We have investigated the electronic transport using ab initio/Non-Equilibrium Green’s Function methodology through one-dimensional (1D) junctions with atomic-size diameter based on carbon chains $C_n$ (n from 1 to 10) between semi-infinite Ni electrodes. Our findings for cumulene- or polyyne-type carbyne, odd ($C_{2n+1}$) and even ($C_{2n}$) chains, are: (i) maximum conductance is reached at same bias ($0.20\text{V}$) for both parities; (ii) conductance decrease to polyyne chains (from $151\mathrm{\mu }\text{S}$ to $125\mathrm{\mu }\text{S}$) and increase for cumulene chains (from $58\mathrm{\mu }\text{S}$ to $68\mathrm{\mu }\text{S}$); (iii) the transmittance for $C_{2n}$ $\approx 2\times {\text{C}}_{2n+1}$ provoking high ${\text{C}}_{2n}$ current; (iv) drop in conductance for both chains showing no transmittance ($|0.25|\text{V}$); (v) negative differential resistance (NDR) is shown for ${\text{C}}_{2n}$ (2 to 4) at $|0.35|\text{V}$ and $C_{10}$ at $|0.40|\text{V}$ due to degenerecency of few LUMO’s levels while ${\text{C}}_{2n+1}$ exhibit resonance at $|0.30|\text{V}$; (vi) RTD (Resonant tunnel diode) and FET (Field effect transistor) behavior for ${\text{C}}_{2n}$ and $C_{2n+1}$, respectively.

我们已经研究了使用从头算/非平衡格林函数方法通过基于碳链的原子尺寸直径的一维（1D）结进行的电子传输 $C_{ñ}$（Ñ从1至10）半无限的Ni电极之间。我们对异丙苯或聚炔型碳炔的发现，奇数（$C_{2ñ+\mathrm{1个}}$） 乃至 （$C_{2ñ}$）链为：（i）在相同的偏差下达到最大电导（$0.20\text{V}$）（ii）电导减少到多炔链$151\mathrm{\mu }\text{小号}$ 至 $125\mathrm{\mu }\text{小号}$），并增加对异丙苯链（来自 $58\mathrm{\mu }\text{小号}$ 至 $68\mathrm{\mu }\text{小号}$）; （iii）的透射率$C_{2ñ}$ $\approx 2\times {\text{C}}_{2ñ+\mathrm{1个}}$ 令人发指 ${\text{C}}_{2ñ}$当前; （iv）两条链的电导下降，表明没有透射率（$|0.25|\text{V}$）; （v）显示了负差分电阻（NDR）${\text{C}}_{2ñ}$ （2至4）在 $|0.35|\text{V}$ 和 $C_{10}$ 在 $|0.40|\text{V}$ 由于少数LUMO级别的退化性，而 ${\text{C}}_{2ñ+\mathrm{1个}}$ 表现出共鸣 $|0.30|\text{V}$; （vi）RTD（谐振隧道二极管）和FET（场效应晶体管）的行为${\text{C}}_{2ñ}$ 和 $C_{2ñ+\mathrm{1个}}$， 分别。