1.最短長度之扶手椅型、鋸齒型及其衍生型單層奈米碳管於不同拓樸結構之理論研究 2.硫化鋅奈米粒子量子效應在核磁共振光譜之量測

1. Theoretical study on the shortest armchair-, zigzag-, and mixing-type single-wall carbon nanotubes 2. Quantum-size Effect on 67Zn-NMR Measurements of ZnS Nanoparticles

10.6845/NCHU.2008.01035

林群欽

奈米碳管 ； 量子侷限效應 ； carbon nanotube ； quantum confinement effect

中興大學化學系所學位論文

2008年

碩士

李豐穎

英文

奈米碳管的奇特電性在實驗及理論方面已被詳盡的研究，其中扶手椅型總是為導體，而鋸齒型則為導體或是半導體。但是當碳管長度受到侷限時，其電性則有十分大的改變，大部分的碳管都呈現非導體的性質，本文中所探討的最短奈米碳管皆屬此情況。而我們更進一步的改變碳管的直徑大小、拓樸學結構、及混合不同比例的扶手椅型和鋸齒型碳管，藉由理論計算的方式以AM1半經驗法及密度泛函理論(B3LYP/6-31G(d))，獲得不同的電子指標及芳香性指標，來討論其電性及穩定性。其結果顯示我們可以藉由混合不同比例的碳管來預測其能隙的大小，並評估其穩定性，換句話說，將來可能可以藉由不同的混合比例的碳管，來得到我們所想要的性質的碳管。而另一方面，不同拓樸結構則提供了在特定位置反應的可能性。 在4奈米大小的硫化鋅奈米粒子的鋅核磁共振光譜中，我們觀察到了訊號十分不尋常的消失。而伴隨著奈米粒子的成長期訊號再度出現，因而我們推測這是量子侷限效應中，過大的核四極矩作用力使訊號觀測不到。經由點電荷所造成的電場梯度大小，我們可以知道在奈米粒子從4奈米到30奈米的電場梯度有五個數量級大小的差別，也可間接證明量子侷限效應中四極矩的量子效應。

Various carbon nanotubes (CNTs) were studied theoretically with reactivity and aromaticity indices in density functional theory (DFT) level. Mixing-types CNTs provide the possibilities to form different electronic properties and stabilities with tuning the components of armchair or zigzag CNTs. Moreover, the local aromaticities show the distinct electronic properties of mixing-type CNTs or Möbius-type CNTs implying the further modifications on specific sites. An unusual NMR phenomenon is present to demonstrate the quantum-size effect of ZnS clusters with its length scale properly estimated within 4 nm from the 67Zn-NMR measurements. Strong quadrupole interaction induced from the quantum-size effect is proposed to explain this phenomenon. A simple calculation of the electric field gradient by direct summation over all lattice points was performed to demonstrate this size effect, and the result is in good agreement with the experimental observation.

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