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用密度泛函理论DFT方法,计算研究不对称簇合物(HFGaN_3)_n(n=1-6)的几何构型、稳定性、IR谱和热力学性质.结果表明,簇合物(HFGaN_3)_n(n=2-6)的优化构型拥有一个Ga和α-N原子交替的2n元环状结构.通过计算研究(HFGaN_3)_n(n=1-6)的平均结合能、二阶能量差分和能隙与团簇尺寸关系,发现后两者表现出明显的“奇—偶”振荡现象.对计算获得的IR谱进行归属,获得四个特征区.讨论了团簇尺寸和温度对(HFGaN_3)_n(n=1-6)热力学函数的影响.由焓变和吉布斯自由能可知,200-800K温度范围内由单体形成稳定的多聚体(HFGaN_3)_n(n=2-6)在热力学上有利.
The structure, stability, IR spectra and thermodynamic properties of the asymmetric clusters (HFGaN_3) _n (n = 1-6) were investigated by means of density functional theory (DFT) (n = 2-6) has a 2n-ring structure with alternation of Ga and α-N atoms. By calculating the average binding energy of (HFGaN_3) _n (n = 1-6), the second order energy difference And the relationship between the energy gap and the size of the clusters, we found that the latter two show obvious “odd-even” oscillations. The computed IR spectra are assigned and four characteristic regions are obtained. The effects of cluster size and temperature on (HFGaN_3) _n (n = 1-6). From the enthalpy change and Gibbs free energy, it can be seen that the stable multimer (HFGaN_3) _n (n = 2 -6) is thermodynamically favorable.