苯酚-水团簇C_6H_5OH(H_2O)_n(n=1-6)结构与电子性质的密度泛函理论研究

利用密度泛函理论,在B3LYP/6-31+G(d, p)基组水平上对苯酚-水团簇C_6H_5OH(H_2O)_n(n=1-6)的可能构型进行全优化,得到了团簇的稳定结构;在B3LYP/6-311++G(d, p)基组水平上计算得到了各团簇构型的总能量和结合能,结果显示,在团簇尺寸较小(n≤5)时,团簇C_6H_5OH(H_2O)_n的最稳定结构为平面的环状结构,团簇尺寸较大(n5)时,团簇C_6H_5OH(H_2O)_n的最稳定结构为三维立体结构.通过对团簇结合能的二阶差分、最高占据轨道与最低空轨道之间的能隙、费米能级和电离能的分析发现,团簇C_6H_5OH(H_2O)_2的最低能量结构具有较高的稳定性,可能具有幻数结构.

Density Functional Theory Study of the Structural and Electronic Characteristics of C6H5OH(H2O)n (n=1-6) Clusters

Using density functional theory, the possible geometrical structures of C6H5OH(H2O)n (n=1-6) clusters were fully optimized at the B3LYP/6-31+G(d, p) level and the stable structures were attained. The total energies and binding energies of the clusters were calculated at the B3LYP/6-311++G(d, p) level, and the result shows that the most stable structure of the C6H5OH(H2O)n (n=1-6)clusters is the plane circular structure when the , while it would have three-dimensional structure when the . The second order difference of the binding energy, the HOMO-LUMO energy gap, the Fermi level, and the ionization potentials reveal that the lowest energy structure of the C6H5OH(H2O)2 cluster is more stable than any others in this series, and it is probably a magic number structure.