物理化学学报Issue(6)：1219-1224,6.DOI:10.3866/PKU.WHXB201303152
B2Au0/-/2-2：硼金团簇中的硼-硼多重键
B2Au0/-/2-2:Multiple Boron-Boron Bonds in Diboron Aurides
摘要
Abstract
A density functional theory (DFT) and wave function theory investigation on the structures and electronic properties of B2Au 0/-/2-2 clusters has been performed. Both the doublet B2Au -2 ([Au-B B-Au]-, C2h, 2Au) and the singlet B2Au 2-2 ([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], D∞h, 3Σ-g) has a perfect linear geometry. One-electron detachment energies and symmetrical stretching vibrational frequencies were calculated for C2h B2Au-2 to 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 B2Au 2-2 suggests that it may exist as a viable building block in the condensed phase.关键词
硼金团簇/从头计算法/结构/性质/电子剥离能/光电子能谱Key words
Boron auride cluster/Ab initio calculation/Structure/Property/Electron detachment energy/Photoelectron spectroscopy分类
化学化工引用本文复制引用
姚文志,姚建斌,李新宝,李思殿..B2Au0/-/2-2：硼金团簇中的硼-硼多重键[J].物理化学学报,2013,(6):1219-1224,6.基金项目
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）
