第一性原理对GanP-m阴离子团簇结构及其光电子能谱的研究
李恩玲;陈贵灿;王雪文;薛英;马红
【期刊名称】《原子与分子物理学报》
【年(卷),期】2006(023)002
【摘要】The density functional theory (DFT) is carried out on the low lying geometric structure, electronic state and energy of GanP-(n=2-7) and GanP-2(n=1-6) anionic clusters. Structural optimization and frequency analysis are performed at the level B3LYP/6-31+G*. The ground state of GanP-(n=2-7) and GanP-2(n=1-6) anion clusters are found. With increasing cluster size we find transitions from planar to nonplanar structures at n=5. The strong P-P bond is favored over P-Ga in GanP-2(n=1-6) anionic clusters. Among different GanP-(n=2-7) and GanP-2(n=1-6) clusters, Ga3P-2, Ga4P-2, Ga5P-2 and Ga6P- are more stable.%本文利用密度泛函理论(DFT)对GanP-(n=2-7)和GanP-2(n=1-6)阴离子团簇的几何结构、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GanP- (n=2-7)和GanP-2(n=1-6) 团簇的基态结构.这些阴离子团簇的几何结构随着n的增大,在n=5时由平面结构转化为立体结构;在GanP-2(n=1-6)团簇中,P-P比Ga-P容易成键;在GanP-(n=2-7)和GanP-2(n=1-6)阴离子团簇中,Ga3P-2, Ga4P-2, Ga5P-2和Ga6P-的基态结构最稳定.
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