Calculating carbon nanotube–catalyst adhesion strengths

Peter Larsson, J. Andreas Larsson, Rajeev Ahuja, Feng Ding, Boris I. Yakobson, Haiming Duan, Arne Rosén, Kim Bolton
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
more » ... NT end and the metal cluster, which is captured in the ring model but not by the single atom. Hence, pairwise potential models that do not describe directional bonding correctly, and which are commonly used to study these systems, are expected to give incorrect minimum-energy structures.
doi:10.1103/physrevb.75.115419 fatcat:exwxr4khprb35hn62i2ogcrzia