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采用密度泛函理论(DFT)的B3LYP方法,在6-311++G**水平上对CnAlm+(n=1～12,m=1,2)团簇的几何和电子结构进行了理论计算,讨论了混合团簇的结构与成键特征,以及振动频率与电荷转移.结果表明,CnAl+团簇的基态结构分别为Al原子与Cn链端基配位形成的直线或折线状结构,以及Al原子与Cn环上1个C原子端位相连或打开Cn环与2个C原子相连形成的环状结构;分子总的平均键长随着n的增大逐渐趋于定值0.138nm.CnAl+2团簇基态结构可以看作是两个较小的Cn/2Al+分子碎片通过端位C原子相互结合形成CcoreAlshell的直线或顺式与反式折线状结构;分子总的平均键长随着n的增大逐渐趋于定值0.141nm.通过对基态结构的能量分析,得到了CnAl+和CnAl+2团簇的稳定性信息.
The geometrical and electronic structures of CnAlm + (n = 1 ~ 12, m = 1, 2) clusters have been theoretically calculated at the level of 6-311 ++ G ** using the B3LYP method of density functional theory (DFT) The structure and bonding characteristics of the hybrid clusters are discussed, as well as the vibrational frequency and charge transfer.The results show that the ground state structures of CnAl + clusters are linear or zigzag-shaped structures formed by the coordination of Al atoms and Cn chain terminals respectively, and Al atoms With Cn ring C atoms connected to the end of a C or open Cn ring and two C atoms connected to form a ring structure; the average molecular bond length as n gradually tends to the given value of 0.138nm.CnAl +2 Cluster ground state structure can be seen as two smaller Cn / 2Al + molecular fragments through the terminal C atoms combined with each other to form CcoreAlshell linear or cis and trans-line structure; the total molecular bond length as n increases Large gradually toward the fixed value of 0.141nm. Through the energy analysis of the ground state structure, obtained CnAl + and CnAl +2 cluster stability information.