F_(2)La_(2)^((0,-1))团簇的密度泛函研究  

Study of F_(2)La_(2)^((0,-1))clusters via density functional theory

作　　者：胡纪平[1] HU Ji-Ping(College of Science,Beijing Information Science and Technology University,Beijing 100192,China)

机构地区：[1]北京信息科技大学理学院,北京100192

出　　处：《黑龙江大学工程学报》2022年第1期32-38,共7页Journal of Engineering of Heilongjiang University

基　　金：国家自然科学基金面上项目(11474079)。

摘　　要：采用密度泛函B3LYP方法研究了团簇F_(2)La_(2)^((0,-1))体系的结构和稳定性。计算得到了F_(2)La_(2)^((0,-1))体系的稳定结构,确定出基态构型并计算其结合能,中性团簇体系基态结构为具有D_(2h)对称性的菱形结构,在该体系中平均结合能相对较大,稳定性较强;负离子体系的基态结构是具有C_(2V)对称性的蝴蝶型结构,在该体系中其平均结合能较大,稳定性较强。同时计算了体系稳定结构的能隙,两种体系基态结构的能隙大小近似相等,其化学活性相似。The structures and their stability of clusters F_(2)La_(2)^((0,-1)) are investigated via B3LYP method of density functional theory.The stable structures and their configuration of ground state for F_(2)La_(2)^((0,-1)) series are optimized.The calculation results show that the ground-state structure of the neutral clusters F_(2)La_(2)^((0,-1)) system is a rhomboid structure with D_(2h) symmetry,bearing a relatively large average binding energy and strong stability.The ground-state structure of the anion system is a butterfly-type structure with C_(2V) symmetry,in which it has a large average binding energy and strong stability.Calculations on energy gap of the stable structure for the F_(2)La_(2)^((0,-1)) series reveal that the energy gaps of the two types of stable structure are almost the same and their chemical activity are similar.

关 键 词：F_(2)La_(2)^((0 -1))团簇 B3LYP方法 平均结合能 能隙 

分 类 号：O561.1[理学—原子与分子物理]