Molecular Dynamics Study of the Particle Size Dependency of Structural Change in Hydrogenated Model f.c.c. Nanoparticles

DOI Web Site Web Site 参考文献34件
  • Ogawa Hiroshi
    National Institute of Advanced Industrial Science and Technology (NRI, AIST)

この論文をさがす

抄録

Hydrogen absorption in f.c.c. nanoparticles of 1–8 nm diameter was investigated using molecular dynamics simulation with model interatomic potentials. Atomic configuration with five-fold symmetries was observed in both hydrogen-free and hydrogenated particles smaller than 2 nm. The f.c.c. structure was maintained in larger particles after hydrogenation in cases where the M–H interaction is weak. Lattice deformation was induced in cases of strong M–H interaction. A shift of critical size for icosahedral–cubic transition by hydrogenation was also inferred. The number of absorbed H atoms increased concomitantly with increasing particle size and M–H interaction. Most absorbed H atoms located at O-sites when M–H interaction was weak. The T-site occupancy increased with M–H interaction. Analysis using local atomic configuration revealed that structural variation in nanoparticles results from three factors: surface effects, icosahedral transformation, and lattice deformation attributable to M–H interaction.

収録刊行物

参考文献 (34)*注記

もっと見る

キーワード

詳細情報 詳細情報について

問題の指摘

ページトップへ