Na6团簇2D和3D结构的竞争

在距离相关紧密结合分子动力学模型的基础上，对Ｎａ６两个最低能量异构体（一个具有Ｃ５ｖ对称性，是３Ｄ结构，另一个具有Ｄ３ｈ对称性，是２Ｄ结构）的结构性质进行了研究。通过求解Ｈｅｓｉａｎ矩阵和对距离相关紧密结合分子动力学轨道所作的速度自关联函数的福里叶变换分析，得到了这些钠原子微团簇的振动频率。尽管这两种结构的能量很接近，但它们表现出完全不同的振动性质，这反映了其几何结构的差别。

COMPETITION BETWEEN 2D AND 3D STRUCTURES OF Na 6

Based on the tight-binding molecular dynamics, the structural properties for the two lowest energy structures of Na 6 isomers (the first one is 2D structure with D 3h symmetry and the second one is 3D structure with C 5v symmetry) are studied. The vibrational frequencies of these wto structures are calculated by diagonalization of the Hessian matrix and by using the Fourier transform of veolocity auto-correlation function from the trajectories of the distance dependent tight-binding molecular dynamics. Althogh they have almost the same emergy, they have very different eigen frequencies which coresponds their different structures.