Al_nNi_m(n+m=5)二元团簇的密度泛函理论研究

Calculation of Al_nNi_m(n+m=5) Clusters in Density Functional Theory

采用密度泛函理论中的GGA-PBE近似对Al_nNi_m(n+m=5)团簇的稳态结构进行了研究,所有计算都是在DMol3模块中进行。获得了n+m=5的Al_nNi_m团簇的稳态结构,发现镍原子取不同替代个数时基态构型都保持Al5团簇的基态结构,替代过程优先从团簇中间原子开始,二元团簇的平均单原子结合能随替代镍原子数目增加而升高,AlNi4是稳定性最高的团簇。

The possible equilibrium geometries of AlnNim(n+m=5) clusters were calculated and optimized at GGA-PBE level by the DMol3 code in the density functional theory(DFT). The ground-state structures of AlnNim(n+m=5) were obtained. The calculated results show that the ground-state structures of AlnNim(n+m=5) clusters were unchanged while Al atoms were substituted by Ni atoms. The atoms in middle of Al5 cluster were substituted more easily than other atoms. The average binding energy were increased with the number increase of Ni atoms. The AlNi4 cluster was the most stablest of all AlnNim(n+m=5) clusters.