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  

Density functional theory study of the structural and electronic characteristics of C_6H_5OH(H_2O)_n(n=1-6) clusters

作　　者：李晓明[1] 张来斌[1] 郑萌萌[1] 周留柱[1] 孔祥和[1] LI Xiao-Ming;ZHANG Lai-Bin;ZHENG Meng-Meng;ZHOU Liu-Zhu;KONG Xiang-He(School of Physics and Physical Engineering, Shandong Provincial Key Laboratory of Laser Polarization and Information Technology, Qufu Normal University, Qufu 273165, China)

机构地区：[1]曲阜师范大学物理工程学院,曲阜273165

出　　处：《原子与分子物理学报》2019年第2期184-192,共9页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11504199;21503119);山东省自然科学基金(ZR2015AM004);曲阜师范大学科技计划项目资助(xkj201520)

摘　　要：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(n>5)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.Using density functional theory, the possible geometrical structures of C6H5OH(H2O)n (n=1-6) clusters were fully optimized at the B3 LYP/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 B3 LYP/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 n≤5, while it would have three-dimensional structure when the n>5. The second order difference of the binding energys, the HOMO-LUMO energy gaps, the Fermi levels, 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.

关 键 词：苯酚 团簇 密度泛函理论 氢键 

分 类 号：O641[理学—物理化学]