论文部分内容阅读
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.
The structures and electronic structures of B2Au0 / - / 2-2 were studied by using density functional theory and wave function theory. The calculated results show that the average molecular weights of B2Au0-2 and C2Au2 -2 ([Au-B≡B-Au] 2-) (C2h, 1Ag) are all linear structures, that is, the BB units with multiple bonds (BB or B≡B) An Au atom but the B-Au bonds at both ends are not in the same straight line and the structure is slightly deformed. The ground state structure of the neutral molecule B2Au2 ([Au-B = B-Au]) (D∞h, 3Σ-g) The perfect linear structure with one Au atom attached at each end of B = B centers on both sides of B = B. The results of single-electron vertical lift-off energy and symmetric stretching vibration frequency of C2hB2Au-2 provide evidence for the experimental characterization.In addition, The salt B2Au2Li2 structure still contains B ≡ B, which on the one hand provides the possibility for its experimental synthesis, on the other hand shows that the B2Au2-2 structure containing B ≡ B is very stable and can be used as a structural unit in the condensed phase.