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Structural, bonding, and magnetic properties of Fe$$_{n-x}$$Si$$_{x}$$ ($$n$$, $$x$$ $$leq$$ 6) clusters; Theoretical investigation based on density functional theory

Nakazawa, Tetsuya; Kaji, Yoshiyuki  

Based on DFT calculations, Fe$$_{n-x}$$Si$$_{x}$$ ($$n$$, $$x$$ $$leq$$ 6) clusters are investigated. The Si substitutions increase cohesion of Fe cluster. The substitutions affect structural parameter, bond strength, and magnetic moment. The changes are connected with electron transfer from Fe to Si atoms.

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Category:Materials Science, Multidisciplinary

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