CAJ | 학술논문

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-B B-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(B B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. C2h B2Au-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.
채용밀도범함화파함수이론방법대 B2Au0/-/2-2적궤하결구화전자결구진행연구.계산결과표명음리자B2Au-2([Au-B B-Au]-)(C2h,2Au)화B2Au2-2([Au-B≡B-Au]2-)(C2h,1Ag)적기태결구균위선성결구,즉이함유다중건적BB단원(B B혹B≡B)위중심,량단각련접일개Au원자,단량단적B-Au건불재동일직선상,결구초유변형;이중성분자B2Au2([Au-B=B-Au])(D∞h,3Σ-g)적기태결구시이B=B위중심,량단각여일개Au원자상련적완미적선성결구. C2h B2Au-2적단전자수직박리능화대칭성신축진동빈솔적계산결과위실험표정제공의거.령외,계산발현무궤염B2Au2Li2결구중잉포함B≡B,차결과일방면위기실험합성제공료가능성,령일방면표명함유B≡B적B2Au2-2결구겁위은정,가작위결구단원존재우응취상중.
@@@@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.