Details

Autor(en) / Beteiligte

• Zhang, Jia‐Ming
• Wang, Huai‐Qian
• Li, Hui‐Fang
• Mei, Xun‐Jie
• Zeng, Jin‐Kun
• Qin, Lan‐Xin
• Zheng, Hao
• Zhang, Yong‐Hang
• Jiang, Kai‐Le
• Zhang, Bo
• Wu, Wen‐Hai

Titel

Aromatic and magnetic properties in a series of heavy rare earth‐doped Ge6 cluster anions

Ist Teil von

• Journal of computational chemistry, 2024-05, Vol.45 (14), p.1087-1097

Ort / Verlag

Hoboken, USA: John Wiley & Sons, Inc

Erscheinungsjahr

2024

Quelle

Wiley-Blackwell subscription journals

Beschreibungen/Notizen

• A series of pentagonal bipyramidal anionic germanium clusters doped with heavy rare earth elements, REGe6− (RE = Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu), have been identified at the PBE0/def2‐TZVP level using density functional theory (DFT). Our findings reveal that the centrally doped pentagonal ring structure demonstrates enhanced stability and heightened aromaticity due to its uniform bonding characteristics and a larger charge transfer region. Through natural population analysis and spin density diagrams, we observed a monotonic decrease in the magnetic moment from Gd to Yb. This is attributed to the decreasing number of unpaired electrons in the 4f orbitals of the heavy rare earth atoms. Interestingly, the system doped with Er atoms showed lower stability and anti‐aromaticity, likely due to the involvement of the 4f orbitals in bonding. Conversely, the systems doped with Gd and Tb atoms stood out for their high magnetism and stability, making them potential building blocks for rare earth‐doped semiconductor materials. The unique 4f orbital of Er atom destroys the symmetric structure of the five‐membered ring and significantly weakens the aromaticity of the pentagonal bipyramid cluster.