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PdSin(n=1~5)原子簇结构的理论研究

Density Functional Theory Study of PdSin (n= 1-5) Clusters
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摘要 利用密度泛涵理论B3LYP方法,在LanL2DZ水平上对PdSin(n=1~5)原子簇进行理论探讨,分别在多重度为1、3、5情况下,优化计算得到其稳定构型,对其中较稳定且对称性好的原子簇在能量、稳定性、自然键轨道等方面进行了讨论,发现在所讨论的PdSin(n=1~5)原子簇中,n=3即PdSi3原子簇最稳定;NBO分析计算表明.Pd原子的4d电子在成铤过程中起重要的作用. The density functional theory approaches B3LYP/LanL2DZ are used in the geometry optimizations and frequency calculation on PdSin (n=1~5) clusters with multiplities 1,3 and 5. The results show that PdSi3 is the most stable. It can be concluded that the orbitals 4d of Pd play an important role in the formation of clusters and in cluster PdSi (s=0), Pd combines Si with triplet bonds.
出处 《辽宁师范大学学报(自然科学版)》 CAS 北大核心 2006年第1期72-76,共5页 Journal of Liaoning Normal University:Natural Science Edition
基金 辽宁省教育厅资助项目(990321076)
关键词 原子集 密度泛涵理论 NBO分析 Clusters DFT NBO Analysis
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参考文献7

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