Anion Photoelectron Spectroscopy and Quantum Chemistry Calculations of Gas-Phase TaSi17Ì
and TaSi18Ì
Clusters: Structural Determination, Bonding Characteristics, and Multiplicity of Structural Forms.
J Phys Chem A
; 128(10): 1863-1870, 2024 Mar 14.
Article
em En
| MEDLINE
| ID: mdl-38436243
ABSTRACT
This study explores the structures and chemical bonding properties of TaSi17Ì
and TaSi18Ì
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 TaSi17Ì
, exhibiting Ta-endohedral fullerene-like cage structures, and the lowest-energy structures of TaSi17Ì
and TaSi18Ì
anions can be considered as derived from the TaSi16Ì
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.
Texto completo:
1
Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2024
Tipo de documento:
Article