Citation: YAO Wen-Zhi, YAO Jian-Bin, LI Xin-Bao, LI Si-Dian. B₂Au₂^0/-/2-: Multiple Boron-Boron Bonds in Diboron Aurides[J]. Acta Physico-Chimica Sinica, ;2013, 29(06): 1219-1224. doi: 10.3866/PKU.WHXB201303152 shu

B₂Au₂^0/-/2-: Multiple Boron-Boron Bonds in Diboron Aurides

1.
1 Department of Environmental and Municipal Engineering, North China University of Water Conservancy and Electric Power, Zhengzhou 450011, Henan, P. R. China;
2 Department of Information Engineering, North China University of Water Conservancy and Electric Power, Zhengzhou 450011, Henan, P. R. China;
3 Institue of Molecular Science, Shanxi University, Taiyuan 030001, Shanxi, P. R. China

Received Date: 26 November 2012
Available Online: 15 March 2013
Fund Project: 华北水利水电学院高层次人才科学研究基金(201114)资助项目 (201114)

A density functional theory (DFT) and wave function theory investigation on the structures and electronic properties of B₂Au₂^0/-/2- clusters has been performed. Both the doublet B₂Au^2- ([Au-B B-Au]^-) (C_2h, ²A_u) and the singlet B₂Au₂^2- ([Au-B≡B-Au]^2-) (C_2h, ¹A_g) have distorted linear ground-state structures containing a multiply bonded BB core (B B or B≡B) terminated by two Au atoms, while neutral B₂Au₂ ([Au-B＝B-Au]) (D_∞h, ³Σ_g^-) has a perfect linear geometry. One-electron detachment energies and symmetrical stretching vibrational frequencies were calculated for C_2h B₂Au^2- facilitate their future characterizations. A neutral salt of B₂Au₂Li₂ with an elusive B≡B triple bond is predicted, which is a possible target for experiments. The high stability of B₂Au₂^2- suggests that it may exist as a viable building block in the condensed phase.
- Boron auride cluster,
- Ab initio calculation,
- Structure,
- Property,
- Electron detachment energy,
- Photoelectron spectroscopy
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B2Au20/-/2-: Multiple Boron-Boron Bonds in Diboron Aurides

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B₂Au₂^0/-/2-: Multiple Boron-Boron Bonds in Diboron Aurides