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The cage‐like structure enhanced magnetic moment in ScK n ( n = 2–12) clusters: A first‐principles jointed particle swarm optimization investigation
Author(s) -
Aireti Maidina,
Jiang Yi,
Cao Haibin,
Duan Haiming,
Cui Xiuhua,
Jing Qun,
Xue Xun
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26654
Subject(s) - magnetic moment , superatom , chemistry , cluster (spacecraft) , atomic physics , atomic orbital , atom (system on chip) , molecular physics , physics , crystallography , electronic structure , computational chemistry , condensed matter physics , computer science , embedded system , programming language , electron , quantum mechanics
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 ∆ E , 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 .