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代替タイトル: Wulffの定理と第一原理計算を用いた金属クラスターの構造予測

説明:

Metal nanoparticles are useful as catalysts having specific reactivity owing to highly reactive site and strong size dependency. Structural information of metal nanoparticles is essential for interpretation and prediction of their reactivity. Wulff theorem predicts the equilibrium structures of crystals by using the surface energies of plane indices such as (111), (110), and (100). In this study, we evaluated the surface energies of well-defined Rh surfaces by the first principles calculations, followed by systematically constructing various sizes of Rh nanoparticles based on the Wulff theorem. For small nanoparticles with radii of 2 nm or less, only the (111) and (100) planes were present. On the other hand, high index surfaces appeared at large nanoparticles, of which the radii were more than 2.5 nm.

権利情報:

• In Copyright
  Copyright 2024 Society of Computer Chemistry, Japan

キーワード: Metal nanoparticle, Wulff construction, First-principles calculation, Surface energy, Plane index

刊行年月日: 2024-10-17

出版者: Society of Computer Chemistry Japan

掲載誌:

• Journal of Computer Chemistry, Japan (ISSN: 13471767) vol. 23 issue. 3 p. 59-61 2024-0023

研究助成金:

原稿種別: 出版者版 (Version of record)

MDR DOI:

公開URL: https://doi.org/10.2477/jccj.2024-0023

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更新時刻: 2024-12-10 16:54:11 +0900

MDRでの公開時刻: 2024-12-10 16:54:12 +0900