Ti_nC(n=1～12)掺杂团簇的结构与稳定性研究  

The Structure and Stability of Doped Ti_nC (n=1～12) Clusters

作　　者：岳莉[1] 吴位巍[1] 张颂[1] YUE Li;WU Wei-wei;ZHANG Song(Kaili University,Kaili,Guizhou,556011,China)

机构地区：[1]凯里学院

出　　处：《凯里学院学报》2019年第6期14-17,共4页Journal of Kaili University

基　　金：贵州省科学技术基金项目(黔科合J字[2011]2114)

摘　　要：使用基于密度泛函理论的第一性原理对TinC(n=1~12)掺杂团簇的结构和稳定性进行比较系统的研究后发现,不仅该掺杂团簇几何结构表现出相对较高的对称性,而且随着钛原子总数的增加,团簇的平均束缚能呈先增加后趋于平缓的趋势,且Ti8C表现出极强的稳定性;另外,碳原子所获电子呈先增加后减少行为,且TinC掺杂团簇中碳原子获得电子最多,表现出较强的稳定性.还有,该掺杂团簇的能隙和绝热电离能在大尺寸时表现出相似规律(呈现金属性,容易失去电子).The structure and stability of doped clusters Ti n C(n=1~12)have been studied systemically by using the first principles based on density functional theory.The researches found that not only the geometry of doping clusters show a relatively high symmetry,but also,the average binding energy exhibits a trend of increase before leveling off and Ti 8C showed strong structural stability.Furthermore,the charges of carbon atom present a tendency of climb up and then decline with the increase number of total titanium atoms;In addition,the energy gap and adiabatic ionization energy of the clusters show a similar law(metallicity and easy to lose charge)with lager size.

关 键 词：掺杂团簇 第一性原理 结构 稳定性 

分 类 号：G63[文化科学—教育学]