Well-defined linear Au _n (n = 2–4) chains encapsulated in SWCNTs: a DFT study

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• 作者：Yiliang Liu ; Yawen Hua ; Anying Yan ; Shuang Wu ; Fanjie Kong
• 关键词：Linear Aun (n = 2–4) ; Density functional theory ; Translational energy barrier ; Electronic structure
• 刊名：Journal of Molecular Modeling
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：23
• 期：1
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Computer Applications in Chemistry; Molecular Medicine; Computer Appl. in Life Sciences; Characterization and Evaluation of Materials; Theoretical and Computational Chemistry;
• 出版者：Springer Berlin Heidelberg
• ISSN：0948-5023
• 卷排序：23

文摘

One-dimensional (1D) gold nanostructures have been extensively studied due to their potential applications in nanoelectronic devices. Using first-principles calculations, composites consisting of a well-defined linear Au_n (n = 2–4) chain encapsulated in a (9,0) single-walled carbon nanotube (SWCNT) were studied. The translational energy barrier of a single Au atom in a (9,0) SWCNT was found to be 0.03 eV. This low barrier guaranteed the formation of Au_n@ (9,0) SWCNT (n = 1–4) composites. Bond lengths, differential charge densities, and electronic band structures of the composites were studied. The average Au–Au bond lengths in the composites were found to be almost the same as those in the corresponding free-standing linear Au_n. The average bond length increased as the number of Au atoms increased. Charge transfer in all of these composites was slight, although a few valence electrons were transferred from the (9,0) SWCNT and the Au chains to intercalations. The conductivities of the encapsulated linear Au_n (n = 2–4) chains were enhanced to some extent by encapsulating them in the SWCNT.