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Structural, bonding, and magnetic properties of small Fe$$_{n-x}$$Mo$$_{x}$$ ($$n$$, $$x$$ $$leq$$6) clusters

Fe$$_{n-x}$$Mo$$_{x}$$ ($$n$$, $$x$$ $$leq$$6)クラスターの構造,結合及び磁気特性

中沢 哲也; 加治 芳行  

Nakazawa, Tetsuya; Kaji, Yoshiyuki

The structural, bonding, and magnetic properties of clusters of Fe$$_{n}$$, Mo$$_{n}$$n, and Fe$$_{n-x}$$Mo$$_{x}$$ ($$n$$ = 2-6, $$x$$ = 1-6) optimized at the B3LYP/LanL2DZ level with symmetry constraints are determined. The effects of the substitution of Mo in Fe$$_{n}$$ on the properties of Fe$$_{n}$$ are identified and discussed. While the cohesion of the Fe cluster is affected only to a small extent by the Mo substitutions, the structure of the cluster changes remarkably. In the mixed Fe-Mo clusters, the Mo-Mo bonds are shorter than the Fe-Fe and Fe-Mo bonds. The smaller distances between adjacent Mo atoms result from the strong d-contribution to bonding. On the other hand, the larger distances between Fe atoms mostly result from the strong magnetic repulsion associated with ferromagnetic coupling. The local moments of the Mo atoms are aligned in antiferromagnetic order. The variations in structural and magnetic properties of Fe clusters due to the Mo distributions are considered to be closely associated with the mechanical and magnetic hardening of Fe-Mo alloys.

発表言語

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English

掲載資料名

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Computational Materials Science

巻

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55

号

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ページ数

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p.365 - 375

発行年月

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2012/04

発表会議名

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開催年月

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開催都市

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開催国

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キーワード

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no keyword

特許データ

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PDF

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論文URL

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https://doi.org/10.1016/j.commatsci.2011.11.007

研究データの公開先DOI

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本成果にかかわる研究データのリンクです。

使用施設

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広報プレスリリース

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論文解説
(JAEA R&D Navigator)

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受委託・共同研究相手機関

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Access

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- Accesses

InCites™

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パーセンタイル：34.88

分野：Materials Science, Multidisciplinary

Altmetrics

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