硅笼中的碳二聚体：一类高稳定的碳化硅团簇
Carbon Dimer in Silicon Cage: A Class of Highly Stable Silicon Carbide Clusters
摘要：
提出了一类具有高稳定性的笼状碳化硅团簇，笼内含有两个碳原子。所使用的理论形式主义是Hartree-Fock理论，其次是二阶多体微扰理论，以考虑相关效应，并且在二阶微扰理论水平上进行几何优化，而没有任何对称性约束。最小的“笼子”被发现是一个硅立方体与立方体内的碳二聚体。基于高结合能、高垂直电离势、高均光能隙和低电子亲合势的同时判据，在赝势水平和全电子水平上，我们预测具有类富勒烯结构的Si_（14）C_2是一个特别稳定的团簇。发现团簇的C-C键长和HOMO-LUMO能隙都随团簇尺寸振荡。
英文摘要：
A class of silicon carbide cage clusters with two carbon atoms inside the silicon cage and with high stabilities are presented. The theoretical formalism used is Hartree-Fock theory followed by second order many body perturbation theory to account for correlation effects and geometry optimizations at the second order perturbation theory level are performed without any symmetry constraints. The smallest "cage" is found to be a silicon cube with the carbon dimer inside the cube. Based on the simultaneous criteria of high binding energy, high vertical ionization potential, high homo-lumo gap, and low electron affinity, Si_14C_2 with a close fullerene like structure, is predicted to be a particularly stable cluster both al all-electron and at pseudopotential level of calculations. The C-C bond lengths and the HOMO-LUMO gaps of the clusters are both found to oscillate with the cluster size.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
