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

Nakazawa, Tetsuya; Kaji, Yoshiyuki

Based on DFT calculations, Fe $_{n-x}$ Si $_{x}$ (, 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.

Language	:	English
Journal	:	Computational Materials Science
Volume	:	68
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Pages	:	p.350 - 360
Publication Year/Month	:	2013/02
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Paper URL	:	https://doi.org/10.1016/j.commatsci.2012.10.018
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Keywords	:	no keyword
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Registration No. : AA20120657
JAEA Abstracts No. : 41000284
Paper Submission No. : 11894

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Structural, bonding, and magnetic properties of FeSi (, 6) clusters; Theoretical investigation based on density functional theory

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