Caged-electron states and split-electron states in the endohedral alkali C60

文献情報

出版日 2021-04-22

DOI 10.1039/D1CP01341F

インパクトファクター 3.676

著者

Yi-Fan Yang, Lorenz S. Cederbaum

原文を見る

要旨

The low-lying electronic states of neutral X@C60 (X = Li, Na, K, Rb) have been computed and analyzed by employing state-of-the-art high level many-electron methods. Apart from the common charge-separated states, well known to be present in endohedral fullerenes, one non-charge-separated state has been found in each of the investigated systems. In Li@C60 and Na@C60, the non-charge-separated state is a caged-electron state already discussed before for Li@C60. This indicates that the application of this low-lying state of Li@C60 discussed before is also applicable for Na@C60. In K@C60 and Rb@C60, the electronic radial distribution analysis shows that this hitherto unknown non-charge-separated state possesses a different nature from that of a caged-electron state.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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.