A DFT study of the geometrical structures and electronic properties of CumMn (m + n = 6, M = Fe, Co, Ni) clusters
A DFT study of the geometrical structures and electronic properties of CumMn (m + n = 6, M = Fe, Co, Ni) clusters
Wang Su Juan(Sichuan University of Science); Zhou Dan(Sichuan University of Science); Hu Yan Fei(Sichuan University of Science); Tang Cui Ming(Sichuan University of Science); Wang Qiao Zhi(Sichuan University of Science); Chen Shun Ling(Sichuan University of Science)
79권 3호, 272~282쪽
초록
In this work, we investigated bimetallic CumMn (m + n = 6, M = Fe, Co, Ni) clusters on the basis of the density functional theory at the M06L level. While changing the structure and composition, our team studied the geometrical structures, relative stabilities and electronic magnetic moments of these clusters. We found that the average atomic binding energies vary linearly with the number of doping atoms in the CumFen and the CumNin clusters. The values of electron affinity (EA) and the ionization potential (IP) for the CumNin clusters are closer to those of pure Cu clusters compared with the others. A negative value of the EA is only seen in CumFen clusters. The electronic magnetic moments of these clusters indicate that most of them exhibit a local minimum when doped with three atoms. Moreover, we further analyzed the HOMO–LUMO gaps, the natural population, and the geometrical structures.
Abstract
In this work, we investigated bimetallic CumMn (m + n = 6, M = Fe, Co, Ni) clusters on the basis of the density functional theory at the M06L level. While changing the structure and composition, our team studied the geometrical structures, relative stabilities and electronic magnetic moments of these clusters. We found that the average atomic binding energies vary linearly with the number of doping atoms in the CumFen and the CumNin clusters. The values of electron affinity (EA) and the ionization potential (IP) for the CumNin clusters are closer to those of pure Cu clusters compared with the others. A negative value of the EA is only seen in CumFen clusters. The electronic magnetic moments of these clusters indicate that most of them exhibit a local minimum when doped with three atoms. Moreover, we further analyzed the HOMO–LUMO gaps, the natural population, and the geometrical structures.
- 발행기관:
- 한국물리학회
- 분류:
- 물리학