title: Well-defined linear Aun(n = 2-4) chains encapsulated in SWCNTs: a DFT study.
abstract: 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 Aun(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 Aun@ (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 Aun. 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 Aun(n = 2-4) chains were enhanced to some extent by encapsulating them in the SWCNT.
authors.affiliation: College of Electrical and Information Engineering, Southwest University for Nationalities, Chengdu, 610041, People's Republic of China. swunliu@163.com.
authors.forename: Yiliang
authors.identifier: http://orcid.org/0000-0002-2680-1987
authors.initials: Y
authors.lastname: Liu
authors.affiliation: College of Electrical and Information Engineering, Southwest University for Nationalities, Chengdu, 610041, People's Republic of China.
authors.forename: Yawen
authors.initials: Y
authors.lastname: Hua
authors.affiliation: College of Electrical and Information Engineering, Southwest University for Nationalities, Chengdu, 610041, People's Republic of China.
authors.forename: Anying
authors.initials: A
authors.lastname: Yan
authors.affiliation: College of Electrical and Information Engineering, Southwest University for Nationalities, Chengdu, 610041, People's Republic of China.
authors.forename: Shuang
authors.initials: S
authors.lastname: Wu
authors.affiliation: Department of Physics, Yancheng Institute of Technology, Yancheng, 224051, People's Republic of China.
authors.forename: Fanjie
authors.initials: F
authors.lastname: Kong
keywords: Density functional theory; Electronic structure; Linear Au n (n = 2–4); Translational energy barrier