硅碳混合团簇和金笼状结构的DFT计算.pdf

键长分别为2．797A和2．792 600 K下的分子动力学和原子随机位移o~O．5 A后的能量最小化两种方法验证下，它们 gap值仅 为0．029和0．025 eV，表现出较强金属性；(4)电子轨道分析表明了这两个笼状结构中 存在着sp．d杂化的特征，这一特征与重元素的相对论效应密切相关。 一系列的研究结果表明，这一笼状金团簇的构建模板为研究金团簇笼状结构提供了 一条新的途径。最新的手性、J对称性、球型芳香性的笼状Au72的发现，进一步展现出 它的生命力。 关键词：密度泛函理论硅碳混合团簇金笼状团簇电子结构 Ⅳ ．Abstract anewformof noveland bothin substance，show Clusters，as many uniqueproperties and detailed oftheatomicstructureof the chemistry．Theknowledge clusters，and physics ofstructureonsizeisan issue．Duetotlleir dependence intriguing uniquegeometrical and studiesofclusters arrangements，physical，chemical，electronicmagneticproperties，the call thefundamentaland researchof related as greatlypromote applied many subjects，such andmaterials． physics，chemistry andelectronicstructuresof have energies Si开C13嘶仰=1-12)clusters Geometries，binding been all-electronDFTwithBLYPbasisset．Asthenumberofsilicon using investigated atoms structurestransformfrom or increases，thelowest-energy planarstructures(ringchain) in of tothree-dimensional isfoundthat states structures(3D)．It ground Si开C13呐(刀=l-4) atoms tobondatoneortWO Cchainor andthe clusters，Si ring prefer end(s)of