发表机构
Taras Shevchenko National University of Kyiv（基辅塔拉斯舍甫琴科国立大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
本研究通过DFT计算分析小尺寸AkBlCm纳米团簇的结构对称性、结合能与稳定性，发现原子半径及其比值与稳定性密切相关，并评估其作为构筑单元的适用性。
AI 中文摘要
在本报告中，我们分析了小尺寸AkBlCm纳米团簇（A为Rb、Cs；B为Pb、Sn、Bi；C为Cl、Br、I）的结构对称性特征、结合能、稳定性，以及最终作为构建更大尺寸纳米团簇构筑单元的适用性。基于几何方法，即原子间距取相应离子半径之和，对三元化合物纳米团簇进行了初步的空间建模。通过量子化学计算确定了所建模结构的几何优化和结合能。几何优化使用Gaussian09软件包，采用密度泛函理论（DFT），在Perdew-Burke-Ernzerhof（PBE）广义梯度近似和Becke-3-Lee-Yang-Parr（B3LYP）杂化近似的交换关联泛函下进行。整个计算过程中使用了Stuttgart/Dresden（SDD）和Los Alamos国家实验室2双Zeta（LANL2DZ）标量相对论有效势。通过这些计算，我们获得并分析了原子半径、它们在纳米团簇内的比值与其稳定性之间的明确关系。
英文摘要
In this report we analyze charasteristics of structural symmetry of small AkBlCm nanoclusters (A - Rb, Cs; B - Pb, Sn, Bi; C - Cl, Br, I), binding energies, stability, and, ultimately, applicability as building blocks for construction of larger-size nanoclusters. Preliminary spatial modeling of ternary compound nanoclusters has been carried out on the basics of geometrical approach, namely interatomic distances taken as a sums of corresponding ionic radii. The geometry optimization and binding energies of the modeled structures have been determined through quantum-chemical calculations. Geometry optimization has been performed with Gaussian09 software package using Density Functional Theory (DFT) within the generalized gradient approximation of the Perdew-Burke-Ernzerhof (PBE) and hybrid approximation of the Becke-3-Lee-Yang-Parr (B3LYP) exchange-correlation functionals. The Stuttgart/Dresden (SDD) and Los Alamos National Laboratory 2 Double Zeta (LANL2DZ) scalar-relativistic effective basic potentials were employed throughout the calculations. As a result of these calculations, a clear relationship between the atomic radii, their ratios within the nanoclusters and their stability has been obtained and analyzed.
