TY - JOUR
T1 - Interaction between a single Pt atom and a carbon nanotube studied by density functional theory
AU - Chen, G.
AU - Kawazoe, Y.
PY - 2006
Y1 - 2006
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.73.125410
DO - 10.1103/PhysRevB.73.125410
M3 - Article
AN - SCOPUS:33644957439
VL - 73
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 0163-1829
IS - 12
M1 - 125410
ER -