Theoretical investigation of an ultrastable one dimensional infinite monatomic mixed valent gold wire with excellent electronic properties
Theoretical investigation of an ultrastable one dimensional infinite monatomic mixed valent gold wire with excellent electronic properties
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具有优异电子性能的超稳定一维无限单原子混合价金线的理论研究
DOI：
10.1039/c6cp00787b
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发表时间：
2016
影响因子：
3.3
通讯作者：
Wei Gang
中科院分区：
文献类型：
--
作者：
Zhu Chun;Liang Jin-Xia;Wei Gang
金纳米线由于其在介观研究和纳米器件方面的潜在应用而引起了人们的广泛关注。然而，单原子Au长链是天然亚稳态的，使得难以在这些应用中直接使用它们。本文设计了一维无限大单原子金丝（1D-IMGW），并通过密度泛函理论（DFT）对其电子和光学性质进行了表征。1D-IMGW是由Corrole环稳定的，并且Corrole环中心Auc原子的dz 2轨道与相邻Corrole环中间Aui原子的6s轨道之间存在强相互作用。一维金属纳米线沿着Au线垂直于咔咯环方向具有良好的导电性。此外，1D-IMGW表现出混合价态（Au 3+和Au 0）的独特特性，并在整个可见光范围内表现出强吸收。
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 dz2 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 (Au3+ and Au0) and exhibited strong absorption across the entire visible range.