The cage‐like structure enhanced magnetic moment in ScK_n (n = 2–12) clusters: A first‐principles jointed particle swarm optimization investigation

Abstract

Using the first principles method combined with the CALYPSO structure prediction method, the authors have investigated the geometries of the lowest-energy and its isomers of ScK n (n = 2-12) clusters, and the electronic configurations and magnetic moments of each clusters. With the increasing size of ScK n clusters, the transition-metal Sc atom gradually slides from the corner (for n ≤ 8) to core of cage-like structures (for n > 9). After detailed check out the binding energy per atom E b , second-order difference of energy ΔE, and fragmentation energies E f , the authors found out that the cage-like ScK n (n = 9-12) clusters are more stable than the small-sized ScK n (n = 2-8) clusters, and the ScK 8 , ScK 10 , and ScK 12 are more stable than their neighbors. The enhanced magnetic moments are found in ScK n (n = 9-12) clusters whose total magnetic moments are 2, 3, 4, and 5 μ B , respectively. The origination of the enhanced magnetic moments is further investigated using the Mulliken population, the molecular orbitals and the chemical bonding analysis. The results show that the large magnetic moments have relation with the interaction between Sc and K atoms. The valence shell of superatom ScK 12 cluster can be described as 1S 2 1P 6 1D 5 2S 2 , which made its magnetic moments as large as 5 μ B .

Structures, Electronic, and Magnetic Properties of CoKn (n = 2–12) Clusters: A Particle Swarm Optimization Prediction Jointed with First-Principles Investigation

“…It is interesting to investigate the magnetic properties of transition-metal atom-doped clusters because the doping of a transition-metal atom can enhance or attenuate total magnetic moments [26,31,32], and the stable cluster can also be used as a superatom with giant or enhanced magnetic moments [28,50]. Herein, the total magnetic moments of CoK n (n = 2-12) clusters are obtained using the Gaussian09 calculation at the B3LYP/6-31G**(Co) and B3LYP/6-311G**(K) levels.…”

“…Our previous work predicted the geometries of the lowest energy and their isomers of ScK n (n = 2-12) clusters using particle swarm optimization and first principles geometry optimization, and we have also investigated the electronic structures and magnetic properties using the first principles calculation. The results showed that the doping of Sc atoms can improve the magnetic properties and stability of the K n clusters, and the ScK 12 cluster may be a magnetic superatom with a high magnetic moment of 5 µ B [28]. The VIIIB atom (Fe, Co, and Ni)-doped clusters including VIIIB transition-metal oxides and hydroxides nanoclusters have also attracted great attention due to their interesting electronic structures, physical and chemical properties, and their wide application.…”

Insights into the growth law, electronic properties and spectra of Fenλ (n = 3–18; λ = 0, ±1) clusters

“…Matter can be divided into different levels, and clusters are a material level between macro and microstructure. As the transition state of various substances from atom and molecule to bulk substances, clusters often show many new phenomena and properties due to the strong quantum confinement effect [1–36] [Correction added after first online publication on August 8, 2023: The second sentence of the Introduction has been updated.]. For example, the Ag 14 cluster has been used to label lung cancer cells due to lower cytotoxicity.…”