Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
Current issue
Special Issue: Selected Papers from the Annual Spring Meeting 2024
Displaying 1-4 of 4 articles from this issue
Foreword
Letter (SCCJ Annual Meeting 2024 Spring Best Poster Award Article)
  • Miyu ONISHI, Shota OHNO, Ayako NAKATA, Hiromi NAKAI
    2024 Volume 23 Issue 3 Pages 59-61
    Published: 2024
    Released on J-STAGE: October 18, 2024
    JOURNAL FREE ACCESS FULL-TEXT HTML

    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.

Letter (SCCJ Annual Meeting 2024 Spring Poster Award Article)
Letters (Selected Paper)
feedback
Top