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| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 金必耀(Bih-Yaw Jin) | |
| dc.contributor.author | Qian-Rui Huang | en |
| dc.contributor.author | 黃千睿 | zh_TW |
| dc.date.accessioned | 2021-06-15T05:49:20Z | - |
| dc.date.available | 2010-08-19 | |
| dc.date.copyright | 2010-08-19 | |
| dc.date.issued | 2010 | |
| dc.date.submitted | 2010-08-18 | |
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| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/47160 | - |
| dc.description.abstract | 本篇論文主要是探討三核金屬串的量子輸送現象，內容主要包含兩部份，第一部分是利用非平衡格林函數法和拓展的休克爾模型(extended Huckel model)探討三核線型金屬串(M3(μ3-dpa)4(NCS)2 (dpa=2,2'-dipyridylamide), M = Co, Ni, 或 Cr) 的導電性質，指出了不同的金屬串中的主要導電通道；同時釐清了導電的主要通道在於中央的金屬原子，而配位基具有調控導電度大小的能力。最後透過一個假想實驗預測不同金屬的三核金屬串的導電度的趨勢，建立了導電度與鍵級(Bond Order)的連結。第二部份則是利用非平衡格林函數法和一階微擾理論探討電壓對單分子接點的穿透函數的影響，其中對稱的系統和不對稱的系統中的影響有明顯不同的結果。最後，我們對一個簡單模型系統和兩個真實分子系統進行計算，釐清這些系統中電壓對穿透函數的影響。 | zh_TW |
| dc.description.abstract | This master thesis is partitioned in three chapters: “Introduction”, “Charge transport through individual trinuclear EMACs” and “Bias dependence of intensities in the transmission spectra of single-molecule junctions”.
Charge Transport Through Individual Trinuclear EMACs Charge Transport properties of single-molecule junction based on trinuclear extended metal atom chains (EMACs) are investigated using the Non-Equilibrium Green’s Function method and the extended Huckel theory. We identify the major conducting orbitals of the trichromium, tricobalt and trinickel complexes, which directly explain the trend in the single-molecule conductance. While the metal cores allow almost all of the current flow through, the conjugated ligands has the function to tune the conducting ability of the EMACs instead of provides another conducting pathways. Moreover, we have proposed a molecular orbital interpretation to the periodic trend in the single-molecule conductance of EMACs with the first-row transition metal cores, which illustrate the strong connections among the conductance, the orbital energies, the atomic number and the metal-metal bond order. Bias Dependence of Intensities in the Transmission Spectra of Single-molecule Junctions The modification of transport properties in single-molecule junctions in the region of finite bias is investigated by the Non-Equilibrium Green’s Function (NEGF) method and the first-order perturbation theory. Combining these two theories, we derive a semiquantitative formula in terms of molecular orbital coefficients to estimate the variation of transmission functions under the bias. The influence of bias for the symmetric and nonsymmetric junctions on the intensities of transmission functions is clarified. Finally, we applied this analysis to the following systems, a Huckel model system and two real single-molecule junctions, which consist of naphthalenedithiol and azulenedithiol, demonstrating the bias-induced change of the intensities of transmission functions. | en |
| dc.description.provenance | Made available in DSpace on 2021-06-15T05:49:20Z (GMT). No. of bitstreams: 1 ntu-99-R97223127-1.pdf: 958474 bytes, checksum: 3e72f7a167d3a282934cb33fc5c76696 (MD5) Previous issue date: 2010 | en |
| dc.description.tableofcontents | 1 Introduction 17
1.1 Charge Transport Through Individual Trinuclear EMACs 17 1.2 Bias dependence of intensities in the transmission spectra of single-molecule junctions 20 2 Charge Transport Through Individual Trinuclear EMACs 23 2.1 Zero-Bias Conductance and Transmission Functions 25 2.2 I-V Characteristics 31 2.3 Local Current Analysis 35 2.4 The Contribution of Ligands to the Charge Transport Properties 39 2.5 Geometric Dependence: Modification on Metal-Metal Bond Length 42 2.6 Trends of Conductivity among EMACs with Different Metal Core 46 2.7 Conclusion 51 3 Bias dependence of intensities in the transmission spectra of single-molecule junctions 53 3.1 Introduction 53 3.2 Transmission function under bias 54 3.3 A simple model system 58 3.4 Real molecule junctions: naphthalenedithiol and azulenedithiol 59 3.5 Conclusion 66 Appendix 69 A Achieving Convergence of Self-Consistent Field calculation in Huckel-IV 3.0 69 B Assignment of orbitals in MO Diagram 75 | |
| dc.language.iso | en | |
| dc.subject | 鍵級 | zh_TW |
| dc.subject | 量子輸送 | zh_TW |
| dc.subject | 分子電子學 | zh_TW |
| dc.subject | 金屬串 | zh_TW |
| dc.subject | 單分子導電 | zh_TW |
| dc.subject | Quantum Transport | en |
| dc.subject | Bond Order | en |
| dc.subject | Single-molecule conduction | en |
| dc.subject | EMACs | en |
| dc.subject | Molecular Electronic | en |
| dc.title | 三核金屬串的量子輸送現象之理論研究 | zh_TW |
| dc.title | Theoretical Studies on Quantum Transport Through Individual Extended Metal Atom Chains with Three Metal Atoms | en |
| dc.type | Thesis | |
| dc.date.schoolyear | 98-2 | |
| dc.description.degree | 碩士 | |
| dc.contributor.oralexamcommittee | 彭旭明(Shie-Ming Peng),陳俊顯(Chun-Hsien Chen) | |
| dc.subject.keyword | 量子輸送,分子電子學,金屬串,單分子導電,鍵級, | zh_TW |
| dc.subject.keyword | Quantum Transport,Molecular Electronic,EMACs,Single-molecule conduction,Bond Order, | en |
| dc.relation.page | 86 | |
| dc.rights.note | 有償授權 | |
| dc.date.accepted | 2010-08-19 | |
| dc.contributor.author-college | 理學院 | zh_TW |
| dc.contributor.author-dept | 化學研究所 | zh_TW |
| 顯示於系所單位： | 化學系 | |
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