普洱冲泡方式对黄酮浸出量的影响原子与分子物理学报.docVIP

PdSin (n=1-15)团簇结构、稳定性与电子性质的 密度泛函研究 ? （南阳师范学院物理与电子工程学院，河南省南阳市，473061） [摘要] 使用卡里普索(CALYPSO) 预测团簇可能结构，运用密度泛函理论(DFT)的杂化密度泛函B3LYP，对PdSin (n=1-15)团簇的几何结构与电子性质进行了计算，并讨论了团簇的平均结合能、能隙、二阶能量差分以及电子自然布局和极化率。研究结果表明：PdSin (n=1-15)团簇的基态构型由平面结构向立体结构演化，最终形成笼形结构；在Sin中掺杂Pd原子增强了团簇的稳定性；PdSi4与PdSi12团簇是幻数结构，PdSi4的稳定性和密堆性最好；NCP和NEC分析表明，在PdSin基态团簇中，电荷从Si原子向Pd原子转移，在Pd原子内部发生了spd杂化；Si-Si键之间较强的相互作用力是PdSi4和PdSi12团簇基态结构更加稳定的原因；PdSin团簇中原子间的相互作用伴随n值的增大而不断增强。 [关键词] PdSin团簇；几何结构；密度泛函理论；电子性质 [中图分类号] O 641 [文献标识码] A Density-functional Theory Study of the geometry, stability and electronic properties for PdSin(n=1-15) Clusters Zhang Yu Gao Zhen Hai Li Gen Quan Zhang Shuai （Department of Physics Electronic Engineering, Nanyang Normal University, Nanyang, Henan 473061） Abstract： The possible geometrical structure of the PdSin (n=1-15) clusters have been optimized by using density-functional theory approach at B3LYP/ GENECP level, based on the Crystal structure Analysis by Particle Swarm Optimization(CALYPSO). The binding energies, HOMO-LUMO gaps，second differences, natural populations and polarisabilities are also studied systematically. The calculated results indicate that: the most stable structures of PdSin clusters develop from planar to three-dimensional structure; the doping of Pd atom improves the stability of silicon clusters; PdSi4 and PdSi12 are the magic cluster; The natural population and natural electronic configuration analyses indicate that the charges in the corresponding PdSin clusters always transfer from Si atoms to Pd atoms and there exist the spd hybridization in the Pd atoms; the strong bonding interactions between Si and Si atoms may be the main driving force of the higher stability of the PdSi4 and PdSi12 cluster. Key words：PdSin cluster; Geometrical structures; DFT; Electronic properties 1 引 言 Si原子由于缺少sp2杂化轨道，不易形成稳定的笼形结构，将过渡金属元素掺杂入Si团簇，中和Si笼型团簇表面的悬挂键，可以增强Si笼型团簇的稳定性.过渡金属掺杂的Si团簇趋向于形成闭壳层电子结构，从而具有明显的半导体和金属特性，热稳定性高，电阻率低，适合超大规模集成电路的工业要求；过渡金属掺杂Si团簇对新型Si纳米材料的形成也有很重要的推动作用[1,2,3,4