2024
DOI: 10.3390/molecules29061222
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Insights into ThB40: Stability, Electronic Structure, and Interaction

Yutian Li,
Yingying Wang,
Zhanrong Zhou
et al.

Abstract: The interaction between nonmetal and metal atoms has attracted great interest in the development of organometallic compounds and their promising applications. In this study, we explored the interaction between boron and thorium atoms, based on the stable B40Th coordination compound, by employing density functional theory calculations. We elucidated the stability and geometries of the B40Th coordination compound and revealed the electron transfer from the metal atom Th to B40, which is evidenced by the natural … Show more

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