TY - JOUR
T1 - Dynamics of local chirality during SWCNT growth
T2 - Armchair versus zigzag nanotubes
AU - Kim, Joonghan
AU - Page, Alister J.
AU - Irle, Stephan
AU - Morokuma, Keiji
PY - 2012/6/6
Y1 - 2012/6/6
N2 - We present an analysis of the dynamics of single-walled carbon nanotube (SWCNT) chirality during growth, using the recently developed local chirality index (LOCI) method [ Kim et al. Phys. Rev. Lett. 2011, 107, 175505 ] in conjunction with quantum chemical molecular dynamics (QM/MD) simulations. Using (5,5) and (8,0) SWCNT fragments attached to an Fe 38 catalyst nanoparticle, growth was induced by periodically placing carbon atoms at the edge of the SWCNT. For both armchair and zigzag SWCNTs, QM/MD simulations indicate that defect healing-the process of defect removal during growth-is a necessary, but not sufficient, condition for chirality-controlled SWCNT growth. Time-evolution LOCI analysis shows that healing, while restoring the pristine hexagon structure of the growing SWCNT, also leads to changes in the local chirality of the SWCNT edge region and thus of the entire SWCNT itself. In this respect, we show that zigzag SWCNTs are significantly inferior in maintaining their chirality during growth compared to armchair SWCNTs.
AB - We present an analysis of the dynamics of single-walled carbon nanotube (SWCNT) chirality during growth, using the recently developed local chirality index (LOCI) method [ Kim et al. Phys. Rev. Lett. 2011, 107, 175505 ] in conjunction with quantum chemical molecular dynamics (QM/MD) simulations. Using (5,5) and (8,0) SWCNT fragments attached to an Fe 38 catalyst nanoparticle, growth was induced by periodically placing carbon atoms at the edge of the SWCNT. For both armchair and zigzag SWCNTs, QM/MD simulations indicate that defect healing-the process of defect removal during growth-is a necessary, but not sufficient, condition for chirality-controlled SWCNT growth. Time-evolution LOCI analysis shows that healing, while restoring the pristine hexagon structure of the growing SWCNT, also leads to changes in the local chirality of the SWCNT edge region and thus of the entire SWCNT itself. In this respect, we show that zigzag SWCNTs are significantly inferior in maintaining their chirality during growth compared to armchair SWCNTs.
UR - http://www.scopus.com/inward/record.url?scp=84861857646&partnerID=8YFLogxK
U2 - 10.1021/ja301299t
DO - 10.1021/ja301299t
M3 - Article
AN - SCOPUS:84861857646
SN - 0002-7863
VL - 134
SP - 9311
EP - 9319
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
IS - 22
ER -