title: Theoretical investigation of an ultrastable one dimensional infinite monatomic mixed valent gold wire with excellent electronic properties.
abstract: Gold nanowires have attracted considerable attention owing to their potential applications in mesoscopic research and nanodevices. However, monatomic Au long chains are naturally metastable, making it difficult to use them directly in these applications. Herein, a unique one-dimensional (1D) infinite monatomic gold wire (1D-IMGW) was designed, and its electronic and optical properties were characterized by density functional theory (DFT) calculations. The 1D-IMGW was stabilized by corrole rings, and there were strong interactions between the dz(2) orbitals of the Auc atoms in the centers of the corrole rings and the 6s orbitals of the Aui atoms in the middle of adjacent corrole rings. The excellent conductivity of one-dimensional metal nanowires was observed along the Au wire perpendicular to the corrole rings. Moreover, the 1D-IMGW demonstrated the unique characteristic of mixed valences (Au(3+) and Au(0)) and exhibited strong absorption across the entire visible range.
authors.affiliation: School of Chemistry and Chemical Engineering, Guizhou University, Guiyang 550025, P. R. China. czhu2014@163.com.
authors.forename: Chun
authors.initials: C
authors.lastname: Zhu
authors.affiliation: 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, P. R. China. liangjx2009@163.com.
authors.forename: Jin-Xia
authors.initials: JX
authors.lastname: Liang
authors.affiliation: CSIRO Manufacturing, PO Box 218, Lindfield, NSW 2070, Australia. gang.wei@csiro.au.
authors.forename: Gang
authors.initials: G
authors.lastname: Wei