Acta Phys. -Chim. Sin. ›› 2013, Vol. 29 ›› Issue (06): 1219-1224.doi: 10.3866/PKU.WHXB201303152

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

B2Au20/-/2-: Multiple Boron-Boron Bonds in Diboron Aurides

YAO Wen-Zhi1, YAO Jian-Bin2, LI Xin-Bao1, LI Si-Dian3   

  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:2012-11-26 Revised:2013-03-15 Published:2013-05-17
  • Supported by:

    The project was supported by the High-Level Experts Scientific Research Foundation of North China University ofWater Conservancy and Electric Power, China (201114).

Abstract:

A density functional theory (DFT) and wave function theory investigation on the structures and electronic properties of B2Au20/-/2- clusters has been performed. Both the doublet B2Au2- ([Au-B B-Au]-) (C2h, 2Au) and the singlet B2Au22- ([Au-B≡B-Au]2-) (C2h, 1Ag) 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]) (Dh, 3Σg-) has a perfect linear geometry. One-electron detachment energies and symmetrical stretching vibrational frequencies were calculated for C2h B2Au2- 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 B2Au22- suggests that it may exist as a viable building block in the condensed phase.

Key words: Boron auride cluster, Ab initio calculation, Structure, Property, Electron detachment energy, Photoelectron spectroscopy

MSC2000: 

  • O641