【摘要】 利用基于密度泛函理论的第一性原理对Ga_nTi（n=1～10）团簇的结构稳定性与磁性进行比较系统的研究发现:随团簇尺寸的增大几何结构从直线、平面向三维立体结构转变,并逐渐变得紧凑,平均束缚能逐渐增大,说明其稳定性在逐渐加强,同时能隙值随n增加在振荡过程中逐渐增大,且Ga₃Ti团簇表现出较强的化学活性.另外,Ga_nTi（n=1～10）团簇的总自旋磁矩随团簇尺寸的增加呈振荡趋势,且Ga₄Ti和Ga₈Ti表现出较强的磁性.更多还原

【Abstract】 The structural stability and magnetic properties of Ga_nTi（n=1～10）clusters have been studied systematically by using the first principle based on density functional theory. It is found that the geometric structure changes from a straight line,a plane to a three-dimensional structure with the cluster size increasing,and becomes compact gradually. Then,the average binding energy gradually increases,which indicates that the structural stability is strengthened gradually,while the energy gap value increases with the increase of n in the process of oscillation,and Ga₃ Ti clusters show strong chemistry activity. In addition,the spin magnetic moment of Ga_nTi（n=1～10）clusters oscillates with the increase of cluster size,and Ga₄ Ti and Ga₈ Ti show strong magnetism.更多还原