第一性原理对GanPm小团簇的结构及稳定性的研究

利用密度泛函理论（DFT）对Ga_nP和Ga_nP₂ (n=1—7)团 簇的几何结构、电子态及稳定 性进行了研究. 在B3LYP/6-31G^*水平上进行了结构优化和频率分析，得到了Ga _nP和Ga_nP₂(n=1—7) 团簇的基态结构. 结果表明，n≤ 5团簇的几何结构基本上为平面结构，n ＞ 5的团簇均为立体结构；在Ga_nP₂ (n=1—6)团簇中，P-P比Ga-P容易 成键；在Ga_nP和G a_nP₂ (n=1—7) 团簇中，Ga₃P, Ga₄P, Ga P₂, Ga₂P₂ 和 Ga₄P₂的基态结构最稳定，在所研究的团簇中，稳定性随团簇总原 子数的增大而减小. 关键词： nP_m团簇')" href="#">Ga_nP_m团簇 密度泛函理论（DFT） 几何结构 电子态

First principles study on structure and stability of small GanPm clusters

Geometric structures, electronic states and energies of Ga_nP and GanP₂ (n= 1—7) clusters have been studied using the density functional theory. Structural optimization and frequency analysis were carried out at the B3LYP/6-31G^* level.All ground states of Ga_nP and Ga_nP₂ (n=1—7) clusters have been obtained.Our calculations reveal that there exists a transition from planar to spacial structures at n=5 with increasing cluster size. The strong P-P bond is favored over P-Ga in Ga_nP₂ (n=1—7) clusters. Among different GanP and Ga_nP₂ (n=1—7) clusters, Ga₃P,Ga₄P, GaP₂, Ga₂P₂ and Ga₄P₂ are more stable. Their stability tends to reduce with the increase of the number of total atoms.