We report an investigation of a series of auropolyynes, Au—(C≡C)_n—Au⁻ (n = 1–3), using high-resolution photoelectron imaging and ab initio calculations. Vibrationally resolved photoelectron spectra are obtained, allowing the electron affinities of Au—(C≡C)_n—Au to be accurately measured as 1.651(1), 1.715(1), and 1.873(1) eV for n = 1–3, respectively. Both the Au—C symmetric stretching and a bending vibrational frequency are observed for each neutral auropolyyne. Theoretical calculations find that the ground state of Au₂C₂⁻ has a linear acetylenic Au—C≡C—Au⁻ structure, whereas the asymmetric Au—Au—C≡C⁻ structure is a low-lying isomer. However, for Au₂C₄⁻ and Au₂C₆⁻, our calculations show that the asymmetric Au—Au—(C≡C)_n⁻ isomers are the global minima and the Au—(C≡C)_n—Au⁻ symmetric structures become low-lying isomers. All the asymmetric Au—Au—(C≡C)_n⁻ isomers are found computationally to have much higher electron binding energies and are not accessible at the detachment photon energies used in the current study. For neutral Au₂C_2n, the Au—(C≡C)_n—Au auropolyyne structures are found to be the global minima for n = 1–3. The electronic structures and bonding for Au—(C≡C)_n—Au (n = 1–3) are compared with the corresponding Au—(C≡C)_n and Au—(C≡C)_n—H species.

中文翻译：

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使用高分辨率光电子成像探测金多炔Au-（C≡C）n-Au-（n = 1-3）的结构和键合

我们报告了一系列auropolyynes的调查，的Au（C≡C）_ñ -Au ^- （ñ = 1-3），利用高分辨率光电子成像和从头计算。获得振动分辨的光电子能谱，可以在n = 1-3时准确地测量Au-（C≡C）_n -Au的电子亲和力为1.651（1），1.715（1）和1.873（1）eV ，分别。对于每个中性金聚炔，都观察到Au-C对称拉伸和弯曲振动频率。理论计算发现，Au构成的基态₂ Ç ₂ ^-具有线性炔的Au-C≡C -金^-结构，而不对称的金-金-C≡C ^-结构是低洼异构体。然而，对于金₂ ç ₄ ^-和Au ₂ Ç ₆ ^- ，我们的计算表明，非对称的Au-的Au（C≡C）_ñ ^-异构体是全局最优和非盟（C≡C）_ñ -Au ^-对称结构成为低洼的异构体。所有非对称的Au-的Au（C≡C）_ñ ^-异构体被发现计算有更高的电子结合能，并不在目前的研究中使用的剥离光子能量访问。对于中性Au ₂ C _{2 n}，Au-（C≡C）_n — Au auropolyyne结构被发现是n = 1-3的全局最小值。将Au-（C≡C） _n -Au（ n = 1-3）的电子结构和键合与相应的Au-（C≡C） _n和Au-（C≡C） _n -H种类进行比较。