Physical and Chemical Properties of Fen-mSim Clusters with n=2~6 Atoms via Density Functional Theory Calculations

Abstract

Abstract: The structural, magnetic, and chemical properties of Fe-Si clusters with two to six atoms are studied by using the density functional theory at the B3LYP level. The structural optimization is calculated at different multiplicity in order to get the stable structure. The cationic cluster and anionic cluster corresponding to the stable structure are computed at the same level. The clusters behavior is basically governed by the Fe-Fe interaction and to a lesser extent by the Fe-Si and Si-Si interactions. A tendency for Fe-clumping is observed. The affinity, ionization potential, chemical potential, HOMO-LUMO gap, and magnetic moment are studied. For a given cluster size, magnetic moments increase with mostly by 4μB per Fe –substitution coming from the iron d-states. The molecular hardness (η) is directly proportional to ionic potential, which is independent of the size of cluster.

Key words: Fe-Si clusters, structure, magnetic moment, electrical structure

CLC Number:

O6-04

YU Shiwen, ZHEN Shaocong. Physical and Chemical Properties of Fe_n-mSi_m Clusters with n=2~6 Atoms via Density Functional Theory Calculations[J]. Journal of Qujing Normal University, 2020, 39(6): 15-26.

References

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Physical and Chemical Properties of Fe_n-mSi_m Clusters with n=2~6 Atoms via Density Functional Theory Calculations

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