Die Dong, Zheng Ben-Xia, Kuang Xiao-Yu, Zhao Zheng-Quan, Guo Jian-Jun, Du Quan
School of Science, Xihua University, Chengdu 610039, China.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
Materials (Basel). 2017 Aug 15;10(8):946. doi: 10.3390/ma10080946.
The structural, electronic and magnetic properties of Cu₄M (M = Sc-Ni) clusters have been studied by using density functional theory, together with an unbiased CALYPSO structure searching method. Geometry optimizations indicate that M atoms in the ground state Cu₄M clusters favor the most highly coordinated position. The geometry of Cu₄M clusters is similar to that of the Cu₅ cluster. The infrared spectra, Raman spectra and photoelectron spectra are predicted and can be used to identify the ground state in the future. The relative stability and chemical activity are investigated by means of the averaged binding energy, dissociation energy and energy level gap. It is found that the dopant atoms except for Cr and Mn can enhance the stability of the host cluster. The chemical activity of all Cu₄M clusters is lower than that of Cu₅ cluster whose energy level gap is in agreement with available experimental finding. The magnetism calculations show that the total magnetic moment of Cu₄M cluster mainly come from M atom and vary from 1 to 5 by substituting a Cu atom in Cu₅ cluster with different transition-metal atoms.
利用密度泛函理论并结合无偏CALYPSO结构搜索方法，研究了Cu₄M（M = Sc - Ni）团簇的结构、电子和磁性性质。几何优化表明，基态Cu₄M团簇中的M原子倾向于占据配位度最高的位置。Cu₄M团簇的几何结构与Cu₅团簇相似。预测了红外光谱、拉曼光谱和光电子能谱，未来可用于识别基态。通过平均结合能、解离能和能级间隙研究了相对稳定性和化学活性。发现除Cr和Mn外的掺杂原子可以提高主体团簇的稳定性。所有Cu₄M团簇的化学活性均低于Cu₅团簇，其能级间隙与现有实验结果一致。磁性计算表明，Cu₄M团簇的总磁矩主要来自M原子，通过用不同的过渡金属原子取代Cu₅团簇中的一个Cu原子，总磁矩从1变化到5。
