摘要
采用密度泛函和波函数理论方法对B2Au0/-/2-2的几何结构和电子结构进行研究.计算结果表明阴离子B2Au-2([Au-BB-Au]-)(C2h,2Au)和B2Au2-2([Au-B≡B-Au]2-)(C2h,1Ag)的基态结构均为线性结构,即以含有多重键的BB单元(BB或B≡B)为中心,两端各连接一个Au原子,但两端的B-Au键不在同一直线上,结构稍有变形;而中性分子B2Au2([Au-B=B-Au])(D∞h,3Σ-g)的基态结构是以B=B为中心,两端各与一个Au原子相连的完美的线性结构.C2hB2Au-2的单电子垂直剥离能和对称性伸缩振动频率的计算结果为实验表征提供依据.另外,计算发现无机盐B2Au2Li2结构中仍包含B≡B,此结果一方面为其实验合成提供了可能性,另一方面表明含有B≡B的B2Au2-2结构极为稳定,可作为结构单元存在于凝聚相中.
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 B2Au; （[Au-B≡B-Au]-], C2h, 2Au） and the singlet B2Au 22- （[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,3∑-g） has a perfect linear geometry. One-electron detachment energies and symmetrical stretching vibrational frequencies were calculated for C2, 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 B2Au22- suggests that it may exist as a viable building block in the condensed phase.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2013年第6期1219-1224,共6页
Acta Physico-Chimica Sinica
基金
supported by the High-Level Experts Scientific Research Foundation of North China University of Water Conservancy and Electric Power,China(201114)~~
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
Boron auride cluster
Abinitio calculation
Structure
Property
Electron detachmentenergy
Photoelectron spectroscopy
