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.
作者
岳莉
吴位巍
张颂
YUE Li;WU Wei-wei;ZHANG Song(Kaili University,Kaili,Guizhou,556011,China)
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)
关键词
掺杂团簇
第一性原理
结构
稳定性
Doped cluster
the first principle
structure
stability
