Liu Yiliang, Hua Yawen, Yan Anying, Wu Shuang, Kong Fanjie
College of Electrical and Information Engineering, Southwest University for Nationalities, Chengdu, 610041, People's Republic of China.
Department of Physics, Yancheng Institute of Technology, Yancheng, 224051, People's Republic of China.
J Mol Model. 2017 Jan;23(1):19. doi: 10.1007/s00894-016-3200-0. Epub 2017 Jan 3.
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 = 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 @ (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 . 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 = 2-4) chains were enhanced to some extent by encapsulating them in the SWCNT.
一维（1D）金纳米结构因其在纳米电子器件中的潜在应用而受到广泛研究。通过第一性原理计算，研究了由封装在（9,0）单壁碳纳米管（SWCNT）中的明确线性Au（n = 2 - 4）链组成的复合材料。发现单个Au原子在（9,0）SWCNT中的平移能垒为0.03 eV。这种低能垒保证了Au@（9,0）SWCNT（n = 1 - 4）复合材料的形成。研究了复合材料的键长、差分电荷密度和电子能带结构。发现复合材料中的平均Au - Au键长与相应的独立线性Au中的键长几乎相同。平均键长随着Au原子数量的增加而增加。尽管有一些价电子从（9,0）SWCNT和Au链转移到插层中，但所有这些复合材料中的电荷转移都很轻微。将封装的线性Au（n = 2 - 4）链封装在SWCNT中，其电导率在一定程度上得到了提高。
