密度泛函理论计算Ga_nZn(n=1～7)团簇的几何结构和稳定性

Density functional theory study of geometries and stabilities of Ga_nZn(n=1～7) clusters

采用密度泛函理论（Density Functional Theory，简称：DFT）中的广义梯度近似（Generalized Gradient Approximation，简称：GGA）中的B3LYP方法，选择LANL2DZ基组，对GanZn（n=1-7）小团簇的各种可能结构进行了优化，得到了每一种团簇的基态平衡结构。对每一种团簇中最稳定的团簇计算了平均键能、二阶差分能和分裂能，计算结果表明，Zn惨杂到Ga团簇中，稳定性出现奇偶交替的现象，当Ga原子为偶数时，团簇表现出较稳定的状态，当Ga原子为奇数时，团簇表现出不稳定的状态。与对Gan纯团簇的比较发现Zn参杂到Ga团簇时提高了其化学活性。

All geometric structures of GanZn clusters with n=1-7 have been optimized using density functional theory （DFT） with generalized gradient approximation. The equilibrium geometries for different spin multiplicities and the ground state structures have been determined. The average binding energies per atom （Eb/atom）, second-order differences of total energies （Δ2E）, and fragmentation energies （Ef） of GanZn （n=1-7） clusters are studied. A pronounced odd-even alternative phenomenon indicates that the clusters with even-numbered Ga atom possess a higher stability than their neighboring ones. The results indicate the doping of Zn atom in gallium clusters improves the chemical activities.