Liang Jin-Xia, Wu Yanxian, Deng Hongfang, Long Changliang, Zhu Chun
Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Synergetic Innovation Center of Scientific Big Data for Advanced Manufacturing Technology, Guizhou Education University Guiyang 550018 China.
School of Chemistry and Chemical Engineering, Guizhou University Guiyang 550025 China
RSC Adv. 2019 Jan 11;9(3):1373-1377. doi: 10.1039/c8ra08286c. eCollection 2019 Jan 9.
Mixed-valence metal-organic nanostructures show unusual electronic properties. In our pervious investigation, we have designed and predicted a unique one-dimensional infinite monatomic gold wire (1D-IMGW) with excellent conductivity and the interesting characteristic of mixed valency (Au and Au ). For further exploring its conduction properties and stability in conducting state, here we select one electron as a probe to explore the electron transport channel and investigate its electronic structure in conducting state. Density functional theory (DFT) calculations show the 1D-IMGW maintains its original structure in conducting state illustrating its excellent stability. Moreover, while adding an electron, 1D-IMGW is transformed from a semiconductor to a conductor with the energy band mixed with Au (5d) and Au (6s) through the Fermi level. Thus 1D-IMGW will conduct along its gold atom chain demonstrating good application prospect in nanodevices.
混合价态金属有机纳米结构表现出异常的电子性质。在我们之前的研究中，我们设计并预测了一种独特的一维无限单原子金线（1D - IMGW），它具有优异的导电性以及混合价态（Au⁺和Au³⁺）这一有趣特性。为了进一步探索其导电性质以及在导电状态下的稳定性，在此我们选择一个电子作为探针来探究电子传输通道，并研究其在导电状态下的电子结构。密度泛函理论（DFT）计算表明，1D - IMGW在导电状态下保持其原始结构，这说明了它具有优异的稳定性。此外，当添加一个电子时，1D - IMGW从半导体转变为导体，其能带通过费米能级与Au（5d）和Au（6s）混合。因此，1D - IMGW将沿着其金原子链导电，这在纳米器件中展示出良好的应用前景。
