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 d_z² orbitals of the Au_c atoms in the centers of the corrole rings and the 6s orbitals of the Au_i 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 (Au³⁺ and Au⁰) and exhibited strong absorption across the entire visible range.