TY - JOUR
T1 - Collision-induced fusion of two C60 fullerenes
T2 - Quantum chemical molecular dynamics simulations
AU - Jakowski, Jacek
AU - Irle, Stephan
AU - Morokuma, Keiji
PY - 2010/9/24
Y1 - 2010/9/24
N2 - We characterize the collision-induced fusion reaction of buckminsterfullerenes by means of direct self-consistent-charge density-functional tight-binding molecular dynamics simulations. In agreement with experimental data, we find that the highest probability of fusion is for collisions with incident energy range of 120-140 eV. In this energy region, fusion occurs by way of the formation of hot, vibrationally excited peanut-shaped structures within 1 ps. These nanopeanuts further undergo relaxation to short carbon nanotubes and are cooling by evaporation of short carbon chains during the next 200 ps. The size of the fusion product after the evaporation agrees well with the average size of carbon clusters experimentally detected after collisions on the microsecond time scale. The average number of s p3 carbons in our simulations is in an excellent correlation with experimental cross sections.
AB - We characterize the collision-induced fusion reaction of buckminsterfullerenes by means of direct self-consistent-charge density-functional tight-binding molecular dynamics simulations. In agreement with experimental data, we find that the highest probability of fusion is for collisions with incident energy range of 120-140 eV. In this energy region, fusion occurs by way of the formation of hot, vibrationally excited peanut-shaped structures within 1 ps. These nanopeanuts further undergo relaxation to short carbon nanotubes and are cooling by evaporation of short carbon chains during the next 200 ps. The size of the fusion product after the evaporation agrees well with the average size of carbon clusters experimentally detected after collisions on the microsecond time scale. The average number of s p3 carbons in our simulations is in an excellent correlation with experimental cross sections.
UR - http://www.scopus.com/inward/record.url?scp=77957738442&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.82.125443
DO - 10.1103/PhysRevB.82.125443
M3 - Article
AN - SCOPUS:77957738442
SN - 1098-0121
VL - 82
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 12
M1 - 125443
ER -