Exploring the stability and aromaticity of rare earth doped tin cluster MSn<sub>16</sub><sup>−</sup> (M = Sc, Y, La)
Jin‐Kun Zeng, Huai‐Qian Wang, Huifang Li, Hao Zheng, Jiaming Zhang, Xun-Jie Mei, Yong‐Hang Zhang, Xunlei Ding
Abstract
molecular dynamics simulations, the spherical jellium model, adaptive natural density partitioning, localized orbital locator, and electron density difference are employed to analyze the stability of these clusters. The aromaticity of the clusters is examined using iso-chemical shielding surfaces and the gauge-including magnetically induced currents. This study demonstrates that the stability and aromaticity of a tin cage can be systematically adjusted through doping.
Topics & Concepts
AromaticityAntiaromaticityTinDopingCluster (spacecraft)ChemistryRare earthCrystallographyChemical physicsComputational chemistryPhysicsMoleculeCondensed matter physicsOrganic chemistryMineralogyProgramming languageComputer scienceInorganic Chemistry and MaterialsRare-earth and actinide compoundsOrganometallic Complex Synthesis and Catalysis