Yifan Gao, Xin Lei, Ran Cheng, Shiquan Lin, Zhixun Luo
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引用次数: 0
Abstract
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 illustrate the reactivity of the Nbn± clusters with CO2 and unveil 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 ncxπ 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− reveal the intricate nature of cluster chemistry and the significance of electronic structure in governing cluster stability and reactivity.
期刊介绍:
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.