Interaction between a single Pt atom and a carbon nanotube studied by density functional theory

G. Chen, Y. Kawazoe

研究成果: Article査読

36 被引用数 (Scopus)

抄録

Using density functional theory with the generalized gradient approximation, we have studied the interaction between a single Pt atom and a carbon nanotube. The bridge adsorption site on the outer wall of nanotube is favorable. The curvature affects the binding strength. Compared to the larger nanotube, Pt could bind stronger to the outer wall of a small radius nanotube. For zigzag nanotube, the most stable site on the outer wall is the bridge site with the underlying C-C bond being parallel to the axis of the nanotube, while for the armchair nanotube it is the bridge site with the underlying C-C bond being tilted to the axis of the nanotube. The energy in average differs by ∼1.5 eV for adsorbing on both sidewalls of small radius nanotube, while it decreases much for the larger nanotube. Either by penetrating the wall or by substituting one C atom on the wall, the Pt atom is found to be hard to diffuse from the outside to the inside. The studied charge density suggests the weak covalentlike bonding between Pt and C atoms.

本文言語English
論文番号125410
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
73
12
DOI
出版ステータスPublished - 2006

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学

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