Anion Photoelectron Spectroscopy and Quantum Chemistry Calculations of Gas-Phase TaSi 17 ̅ and TaSi 18 ̅ Clusters: Structural Determination, Bonding Characteristics, and Multiplicity of Structural Forms

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2024-03, Vol.128 (10), p.1863-1870
• Main Authors: Lu, Sheng-Jie, Gao, Zhao-Ou, Liang, Xia, Zhang, Guo-Song
• Format: Article
• Language: English
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/acs.jpca.4c00008

This study explores the structures and chemical bonding properties of TaSi ̅ and TaSi ̅ clusters by employing anion photoelectron spectroscopy and theoretical computations. Utilizing CALYPSO and ABCluster programs for initial structure prediction, B3LYP hybrid functional for optimization, and CCSD(T)/def2-TZVPPD level for energy calculations, the research identifies the most stable isomers of these clusters. Key findings include the identification of two coexisting low-energy isomers for TaSi ̅, exhibiting Ta-endohedral fullerene-like cage structures, and the lowest-energy structures of TaSi ̅ and TaSi ̅ anions can be considered as derived from the TaSi ̅ superatom cluster. The study enhances the understanding of group 14 element chemistry and guides the design of novel inorganic metallic compounds, potentially impacting materials science.