Magnetism Study in Transition Metal Doped Superatoms: TMLi12(TM=Sc-Fe)
Journal Title: Biomedical Journal of Scientific & Technical Research (BJSTR) - Year 2019, Vol 19, Issue 2
Abstract
Through unbiased global optimization and density functional theory method, a series of stable icosahedral magnetic TMLi12 (TM=Sc-Fe) clusters are identified, where the 3d transition-metal element is embedded at the center of Li12 cage. Energy calculations and the moderate HOMO-LUMO gaps confirm their stability. Molecular orbitals analysis reveals the superatomic properties. In recent years, the field of cluster science have been increasingly investigated [1-3]. Among them, superatoms, which can be used to mimic the chemical behaviour of atoms in the periodic table, are the ‘magic’ atomic clusters [4]. The valance electron of superatoms are accommodated in a series of quantized orbitals labeled as 1S, 1P, 1D, 2S, 1F, 2P, etc. Their stability can be understood by the jellium model, where the motions of electrons are assumed in a uniform positive spherical background composed by ionic charge of the cluster’s atomic nuclei and the innermost electrons [5,6]. The corresponding electronic levels in superatoms are 1S21P61D102S21F142P6, etc., where 2, 8, 18, 20, 34 and 40, etc, are associated with magic clusters. Such superatoms are non-magnetic due to all the electrons paired. Khanna and coworkers proposed the concept of magnetic superatoms and took an isolated VCs8 and a ligated protected MnAu24(SH)18 as examples in 2009, where the magnetic moments were acquired by the orbitals localized at the atomic sites and the stability was imparted by the diffuse states [7]. Since then, many reports about magnetic superatoms are emerged [8-12]. In this work, we use Li13 as a prototype to design a new type superatom, which is formed by replacing the central atom of Li13 with a 3d transition-metal element. Then, the stability and electronic properties of TMLi12 are discussed. The structure of TMLi12 (TM=Sc, Ti, V, Cr, Mn, Fe, Co and Ni) are located by unbiased global optimization method and density functional theory (DFT) of Gaussian16 package [13]. Frequency calculations prove that the icosahedron is a true energy minimum. The spin multiplicities (SMs) of each isomer are determined by comparison their energy of the same structure with different SMs, where the SM of the lowest energy structure is that of ground states. All the calculations are completed by adopting pure functional PW91 and SDD the basis set [14,15].
Authors and Affiliations
Lijuan Yan, Chunlei Chen
Keywords
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- EP ID EP621686
- DOI 10.26717/BJSTR.2019.19.003281
- Views 158
- Downloads 0
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