Accurate control of doping concentrations and their positions have difficulties that can be theoretically investigated. DFT-NEGF was used in order to investigate the influence of various electrode configurations on the electron transport properties of capped-SWCNT junction. Three systems were examined in which a benzene molecule is placed between two carbon nanotubes configured as an armchair (5,5) and a zigzag (5,0) as an electrode. Zigzag nanotubes were selected in two forms, namely non-neutralized with hydrogen (pure) and neutralized with hydrogen. A theoretical simulation in the Landauer formalism that combines both NEGF and DFT was used by the OpenMx package. Ab initio calculation was performed using a pseudopotential approach within DFT-D2. Two prominent peaks (P_a and P_b) were seen for pre-voltages of 0.01 V to 0.1 V. By increasing the pre-voltage from 0.01 to 0.1 V, there was no significant change in the location of the peaks; however, for biases above 0.1 V, changes in the peaks were significant. Unlike the zzCNT(5,0)-NP/Benzene/zzCNT(5,0)-NP system, the current intensity behavior in the zzCNT(5,0)-HP/Benzene/zzCNT(5,0)-HP system was almost linear. The results showed that the armchair carbon nanotube system had the lowest current intensity as compared to the other two systems.

准确控制掺杂浓度及其位置存在理论上可以研究的困难。使用 DFT-NEGF 来研究各种电极配置对封端的 SWCNT 结的电子传输特性的影响。研究了三个系统，其中苯分子放置在两个配置为扶手椅 (5,5) 和锯齿形 (5,0) 的碳纳米管之间作为电极。锯齿形纳米管以两种形式选择，即未用氢中和（纯）和用氢中和。OpenMx 包使用了结合 NEGF 和 DFT 的 Landauer 形式主义中的理论模拟。Ab initio 计算是使用 DFT-D2 中的赝势方法进行的。两个突出的峰（P _a和P_b ) 在 0.01 V 至 0.1 V 的预电压下观察到。通过将预电压从 0.01 V 增加至 0.1 V，峰值位置没有显着变化；然而，对于高于 0.1 V 的偏置，峰值的变化是显着的。与 zzCNT(5,0)-NP/Benzene/zzCNT(5,0)-NP 系统不同，zzCNT(5,0)-HP/Benzene/zzCNT(5,0)-HP 系统中的电流强度行为是几乎是线性的。结果表明，与其他两个系统相比，扶手椅碳纳米管系统具有最低的电流强度。