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

G. Chen, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

33 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number125410
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume73
Issue number12
DOIs
Publication statusPublished - 2006

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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