论文标题

使用诱导的电子密度对限值碳纳米管的场发射增强因子进行建模

Modeling the Field Emission Enhancement Factor for Capped Carbon Nanotubes using the Induced Electron Density

论文作者

de Castro, Caio P., de Assis, Thiago A., Rivelino, Roberto, Mota, Fernando de B., de Castilho, Caio M. C., Forbes, Richard G.

论文摘要

在单壁碳纳米管(SWCNT)上的许多现场电子发射实验中,SWCNT位于两个良好分离的平行平板之一上,它们之间使用了宏观场FM。对于SWCNT表面上的任何给定位置“ L”,场增强因子(FEF)的定义为$ f _ {\ rm {l}} $/$/$ f _ {\ rm {m {m}} $,其中$ f _ {\ rm {lm {l}} $是定义的本地领域。小型Radii限制的SWCNT的最佳排放测量表现出恒定的特征FEF(即,独立于$ f _ {\ rm {m}} $)。本文讨论了如何通过量子力学(与经典静电)计算来检索这一结果。密度函数理论(DFT)用于分析两个短浮动SWCNT的性质,两端封顶,即A(6,6)和A(10,0)结构。两者实际上具有相同的高度($ \ sim 5.46 $ nm)和半径($ \ sim 0.42 $ nm)。发现局部诱导的FEF的顶点值在两个SWCNT中相似,独立于$ f _ {\ rm {m}} $,并且与从经典导体模型中发现的FEF值相似。建议这些诱导的fef值与SWCNT纵向系统极化有关,这些纵向系统被认为相似。 DFT计算还会产生“真实”,而不是``诱导的'','诱导的两个SWCNT的潜在能力(PE)障碍,用于FM值,从3 V/$μ$ m到2 V/nm。沿SWCNT轴以及沿SWCNT轴以及沿平行的“观察线”到最高的them the the the the the the the the the the poptoms的PE配置文件。在低宏观场上,两种SWCNT类型的屏障形状的细节不同。即使对于$ f _ {\ rm {m}} = 0 $,也存在于发射极端的不同PE结构(两个SWCNT的不同);这表明存在结构特异性化学诱导的电荷转移和相关的斑块场分布。

In many field electron emission experiments on single-walled carbon nanotubes (SWCNTs), the SWCNT stands on one of two well-separated parallel plane plates, with a macroscopic field FM applied between them. For any given location "L" on the SWCNT surface, a field enhancement factor (FEF) is defined as $F_{\rm{L}}$/$F_{\rm{M}}$, where $F_{\rm{L}}$ is a local field defined at "L". The best emission measurements from small-radii capped SWCNTs exhibit characteristic FEFs that are constant (i.e., independent of $F_{\rm{M}}$). This paper discusses how to retrieve this result in quantum-mechanical (as opposed to classical electrostatic) calculations. Density functional theory (DFT) is used to analyze the properties of two short, floating SWCNTS, capped at both ends, namely a (6,6) and a (10,0) structure. Both have effectively the same height ($\sim 5.46$ nm) and radius ($\sim 0.42$ nm). It is found that apex values of local induced FEF are similar for the two SWCNTs, are independent of $F_{\rm{M}}$, and are similar to FEF-values found from classical conductor models. It is suggested that these induced-FEF values relate to the SWCNT longitudinal system polarizabilities, which are presumed similar. The DFT calculations also generate "real", as opposed to ``induced", potential-energy (PE) barriers for the two SWCNTs, for FM-values from 3 V/$μ$m to 2 V/nm. PE profiles along the SWCNT axis and along a parallel ``observation line" through one of the topmost atoms are similar. At low macroscopic fields the details of barrier shape differ for the two SWCNT types. Even for $F_{\rm{M}}=0$, there are distinct PE structures present at the emitter apex (different for the two SWCNTs); this suggests the presence of structure-specific chemically induced charge transfers and related patch-field distributions.

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