Reference : Growth of carbon nanotubes on metal nanoparticles: a microscopic mechanism from ab initi...
Scientific journals : Letter to the editor
Physical, chemical, mathematical & earth Sciences : Physics
Growth of carbon nanotubes on metal nanoparticles: a microscopic mechanism from ab initio molecular dynamics simulations
Raty, Jean-Yves mailto [Université de Liège - ULg > Département de physique > Physique de la matière condensée]
Gygi, F. [> > > >]
Galli, G. [> > > >]
Physical Review Letters
American Physical Society
Yes (verified by ORBi)
[en] Experimental/ ab initio calculations ; carbon nanotubes ; diffusion ; molecular dynamics method/ ab initio molecular dynamics simulations ; single-walled carbon nanotube ; metal nanoparticles ; sp 2 bonded cap ; iron catalyst ; hydrocarbon precursors ; weak adhesion ; graphene sheet ; total energy calculations ; early growth stages ; C ; Fe/ A8120V Preparation of fullerenes and fullerene-related materials, intercalation compounds, and diamond A6148 Structure of fullerenes and fullerene-related materials/ C/el ; Fe/el
[en] We report on ab initio molecular dynamics simulations of the early stages of single-walled carbon nanotube (SWCNT) growth on metal nanoparticles. Our results show that a sp2 bonded cap is formed on an iron catalyst, following the diffusion of C atoms from hydrocarbon precursors on the nanoparticle surface. The weak adhesion between the cap and iron enables the graphene sheet to "float" on the curved surface, as additional C atoms covalently bonded to the catalyst "hold" the tube walls. Hence the SWCNT grows capped. At the nanoscale, we did not observe any tendency of C atoms to penetrate inside the catalyst, consistent with total energy calculations showing that alloying of Fe and C is very unlikely for 1 nm particles. Root growth was observed on Fe but not on Au, consistent with experiment
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