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Structures, Electronic, and Magnetic Properties of CoKn (n = 2–12) Clusters: A Particle Swarm Optimization Prediction Jointed with First-Principles Investigation
- Source :
- Nanomaterials, Vol 13, Iss 15, p 2155 (2023)
- Publication Year :
- 2023
- Publisher :
- MDPI AG, 2023.
-
Abstract
- Transition-metal-doped clusters have long been attracting great attention due to their unique geometries and interesting physical and/or chemical properties. In this paper, the geometries of the lowest- and lower-energy CoKn (n = 2–12) clusters have been screened out using particle swarm optimization and first principles relaxation. The results show that except for CoK2 the other CoKn (n = 3–12) clusters are all three-dimensional structures, and CoK7 is the transition structure from which the lowest energy structures are cobalt atom-centered cage-like structures. The stability, the electronic structures, and the magnetic properties of CoKn clusters (n = 2–12) clusters are further investigated using the first principles method. The results show that the medium-sized clusters whose geometries are cage-like structures are more stable than smaller-sized clusters. The electronic configuration of CoKn clusters could be described as 1S1P1D according to the spherical jellium model. The main components of petal-shaped D molecular orbitals are Co-d and K-s states or Co-d and Co-s states, and the main components of sphere-like S molecular orbitals or spindle-like P molecular orbitals are K-s states or Co-s states. Co atoms give the main contribution to the total magnetic moments, and K atoms can either enhance or attenuate the total magnetic moments. CoKn (n = 5–8) clusters have relatively large magnetic moments, which has a relation to the strong Co-K bond and the large amount of charge transfer. CoK4 could be a magnetic superatom with a large magnetic moment of 5 μB.
Details
- Language :
- English
- ISSN :
- 20794991
- Volume :
- 13
- Issue :
- 15
- Database :
- Directory of Open Access Journals
- Journal :
- Nanomaterials
- Publication Type :
- Academic Journal
- Accession number :
- edsdoj.faf02564fd2b4265944913ca5dc4ee92
- Document Type :
- article
- Full Text :
- https://doi.org/10.3390/nano13152155