Structural evolutions and electronic properties of AunGd (n=6–15) small clusters:A first principles study

• 来源期刊: 中国物理B（英文版）
• 关键词: AunGd clusters structural evolution first-principles calculations electronic structure magnetic property
• 年，卷（期）: 2018,（8）
• 页码范围: 239-244
• 页数: 6页
• 语种: 英文
• DOI: 10.1088/1674-1056/27/8/083601

摘要

Structural, electronic, and magnetic properties of AunGd (n=6–15) small clusters are investigated by using first principles spin polarized calculations and combining with the ab-initio evolutionary structure simulations. The calculated binding energies indicate that after doping a Gd atom AunGd cluster is obviously more stable than a pure Aun+1 cluster. Au6Gd with the quasiplanar structure has a largest magnetic moment of 7.421 μB. The Gd-4f electrons play an important role in determining the high magnetic moments of AunGd clusters, but in Au6Gd and Au12Gd clusters the unignorable spin polarized effects from the Au-6s and Au-5d electrons further enhance their magnetism. The HOMO–LUMO (here, HOMO and LUMO stand for the highest occupied molecular orbital, and the lowest unoccupied molecular orbital, respectively) energy gaps of AunGd clusters are smaller than those of pure Aun+1 clusters, indicating that AunGd clusters have potential as new catalysts with enhanced reactivity.