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Calculating carbon nanotube–catalyst adhesion strengths
2007
Physical Review B
Density-functional theory is used to assess the validity of modeling metal clusters as single atoms or rings of atoms when determining adhesion strengths between clusters and single-walled carbon nanotubes ͑SWNTs͒. Representing a cluster by a single atom or ring gives the correct trends in SWNT-cluster adhesion strengths ͑FeϷ CoϾ Ni͒, but the single-atom model yields incorrect minimum-energy structures for all three metals. We have found that this is because of directional bonding between the
doi:10.1103/physrevb.75.115419
fatcat:exwxr4khprb35hn62i2ogcrzia