InC_n^-(n=1～10)团簇碎片能和极化率的密度泛函理论研究

On DFT Theory of InC_n^-(n=1～10)Cluster Fragmentation Energy & Polarization Rate

对铟掺杂碳团簇的物理化学性质的研究,将有助于我们理解它的稳定性,揭示它的形成机理,进而引导人们去发现和使用新型材料。故应用密度泛函理论(DFT)中的B3LYP方法,在LANL2DZ基组上详细研究了InC_n^-(n=1~10)团簇的碎片能和极化率。计算结果表明,InC_n^-团簇的基态结构是In原子位于碳链一端的直线型或准直线型;对于基态结构而言,n为偶数的团簇是单态,n为奇数的团簇为三重态。通过对碎片能的计算发现,失去In原子的通道是InC_n^-团簇的主要形成通道。对InC_n^-团簇的极化率研究表明,极化率张量主要分布在XX,YY,ZZ方向,极化率张量的各向异性不变量和极化率张量的平均值均是随团簇尺寸的增大而增大。这一结论为研究碳基团簇的结构和生成规律以及所具有的物理化学性质提供理论依据。

Study of physical and chemical properties of indium-doped carbon cluster can help us understand its stability,reveal its formation mechanism,and lead to the discovery and use of new materials.Therefore,fragmentation energy and polarization rate of InCn^-（n=1~10）cluster is studied in detail on LANL2 DZ basis set through the B3 LYP method in DFT.The results show that the ground state structure of InCn^-cluster is the straight line or quasi-straight line of In atom at the end of the carbon chain;for the ground state structure,the cluster is of singlet state if n is an even number;the cluster is of triplet state if n is an odd number.The calculation of fragmentation energy reveals that the channel losing In atom is the major formation channel of InCn^-cluster.The study of polarization rate reveals that the tensor of polarization rate is mainly distributed at the directions of XX,YY,and ZZ.The average value of anisotropy invariant and polarization tensor increases with the size of the cluster.The conclusion offers theoretical basis for the study of carbon-based cluster＇s structure and generation law as well as its physical and chemical properties.