1. First Principle Study on Structural, Electronic, Magnetic, and Optical Properties of Co-Doped Middle Size Silver Clusters.
- Author
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Li, Weiyin, Feng, Hao, and Shang, Ruiyong
- Subjects
- *
SILVER clusters , *IRON clusters , *VIBRATIONAL spectra , *OPTICAL properties , *DOPING agents (Chemistry) , *OPTICAL spectra , *DENSITY functional theory - Abstract
The structural, electronic, magnetic, and optical properties of Co-doped 10–20-atom silver clusters are investigated by GGA/PBE via the density functional theory. The Ag–Co clusters form core–shell structures with a Co atom in the center. Co atom doping modulates electronic properties like energy gap, molecular softness, global hardness, electronegativity, and electrophilicity index. For the optical spectra of the Ag–Co clusters, the energy of their spectra overall exhibits little change with increasing numbers of atoms; the strongest peaks are roughly distributed at 3.5 eV, and the intensity of their spectra overall is strengthened. Raman and vibrational spectra reflect structural changes with Co atom addition. The addition of the Co atom alters magnetic moments of specific Ag–Co clusters, while others remain unchanged. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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