Comparison of Si_n~＋ and Ge_n~＋（n=2―15） Cationic Structures

• 作 者: QIN Wei ZANG Qing-jun LU Wen-c
• 机 构: LaboratoryofFiberMaterialsandModernTextile,StateKeyLaboratoryofTheoreticalandComputationalChemistry,
• 出 处: 高等学校化学研究：英文版
• 发表日期: 2011年2期
• 关键词: 离子结构 D15 GAUSSIAN 密度泛函理论 几何结构 集群结构 红外光谱 DFT Pentagonal bipyrarnid motif Tri-cap
• 基金项目: Supported by the National Natural Science Foundation of China（Nos.20773047 and 21043001）.

We designed and optimized a large number of the isomers of Si12+ at the level of density functional theory (DFT)-B3LYP/6-311++G(d) using the Gaussian 03 software package. An unambiguous structure of the Si12+ cluster is presented, whose IR spectrum agrees