共掺杂中等尺寸银团簇的结构、电子、磁性和光学性质的第一性原理研究
First Principle Study on Structural, Electronic, Magnetic, and Optical Properties of Co-Doped Middle Size Silver Clusters.
作者信息
Li Weiyin, Feng Hao, Shang Ruiyong
机构信息
School of Electrical and Information Engineering, North Minzu University, Yinchuan 750021, China.
Key Laboratory of Physics and Photoelectric Information Functional Materials, North Minzu University, Yinchuan 750021, China.
出版信息
Molecules. 2024 Jun 5;29(11):2670. doi: 10.3390/molecules29112670.
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.
采用广义梯度近似（GGA）/佩德韦-伯克-恩泽霍夫（PBE）方法，通过密度泛函理论研究了钴掺杂的10 - 20原子银团簇的结构、电子、磁性和光学性质。银-钴团簇形成了以一个钴原子为中心的核壳结构。钴原子掺杂调节了诸如能隙、分子柔软度、整体硬度、电负性和亲电指数等电子性质。对于银-钴团簇的光谱，其光谱能量总体上随原子数增加变化不大；最强峰大致分布在3.5电子伏特处，且其光谱强度总体上增强。拉曼光谱和振动光谱反映了随着钴原子添加而发生的结构变化。钴原子的添加改变了特定银-钴团簇的磁矩，而其他团簇的磁矩保持不变。
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