Dynamic pathway model for the formation of C(60)

Area of Science:

• Physical Chemistry
• Materials Science
• Computational Chemistry

Background:

• Fullerene (C60) formation mechanisms remain incompletely understood.
• Previous models often struggle to explain the observed kinetics and energetics of C60 synthesis.

Purpose of the Study:

• To develop a dynamic pathway model for C60 formation.
• To identify kinetically and energetically favorable precursor structures for C60 synthesis.

Main Methods:

• Action-derived molecular dynamics simulations were employed.
• Candidate carbon aggregation precursors were investigated.
• Activation energies for proposed precursor models were calculated.

Main Results:

• Planar polycyclic models were found to be energetically unfavorable due to high excess internal energies.
• Tangled polycyclic and open cage precursors demonstrated kinetic favorability over planar hexagonal graphite fragments.
• Calculated activation energies for favored precursors showed good agreement with experimental data.
• The presence of chains in tangled polycyclic and open cage models was identified as beneficial for C60 formation.

Conclusions:

• Dynamic pathway modeling provides insights into C60 formation.
• Tangled polycyclic and open cage structures represent kinetically favored precursors for C60 synthesis.
• Energetically favorable chains attached to precursors facilitate C60 formation through dynamic pathways.