| Autor: |
Gao, Yifan, Lei, Xin, Cheng, Ran, Lin, Shiquan, Luo, Zhixun |
| Zdroj: |
Physical Chemistry Chemical Physics (PCCP); 11/28/2024, Vol. 26 Issue 44, p28019-28024, 6p |
| Abstrakt: |
This study examines the chemical reactivity of niobium clusters with carbon dioxide (CO2), with an emphasis on the analysis of the ensuing products Nb4O6+ and Nb3O6−, which show up in the cationic and anionic mass spectra, respectively. Using density functional theory (DFT) calculations, we demonstrate the reactivity of the Nbn± clusters with CO2 and reveal distinct stabilization mechanisms for the two prominent products. The stability of Nb3O6− is determined by the existence of ten π bonds pertaining to π-electron delocalization, which conforms to the nxcπ electron configuration model. Despite having only a one-atom distinction, Nb4O6+ exhibits superatomic electron shells embodying superatom stability. The divergent stabilizing mechanisms found in Nb4O6+ and Nb3O6− illustrate the intricate nature of cluster chemistry and the significance of electronic structure in governing cluster stability and reactivity. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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