【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).更多还原

【Abstract】 The structure and stability of doped clusters Ti_nC（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 Ti₈C 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.更多还原