C₂₈ (D₂): Fullerene growth mechanism Journal Articles

abstract

• AbstractReactions among the mono‐ to polycyclic carbon clusters have been analyzed using semiempirical AM1 and HF/6‐31G* methods. The C28 (D2) fullerene cage has been considered. Various precursors are chosen with the appropriate carbon belts. It is observed that the reactions between the precursors and the belts are essentially endoergic in nature, whereas the reactions between the stable intermediates and the final belts are exoergic. Further, the second step of the process is really akin to an annealing mechanism. Also, it has been observed that, in the annealing process, a cascade type of bond‐forming mechanism is in operation. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001

authors

• Mishra, Raja
• Rama K. Mishra
• Lin, Ying‐Ting
• Lee, Shyi‐Long

status

• published 

publication date

• January 2001

has subject area

• 0306 Physical Chemistry (incl. Structural) (FoR)
• 0307 Theoretical and Computational Chemistry (FoR)
• Chemical Physics (Science Metrix)

published in

• International Journal of Quantum Chemistry  Journal

keywords

• C-28
• C-28 (D-2)
• CARBON CLUSTERS
• Chemistry
• Chemistry, Physical
• IONS
• MODEL
• Mathematics
• Mathematics, Interdisciplinary Applications
• Physical Sciences
• Physics
• Physics, Atomic, Molecular & Chemical
• Quantum Science & Technology
• RING
• STABILITY
• Science & Technology
• circumscribing algorithm
• fullerene growth mechanism
• semiempirical AM1

Digital Object Identifier (DOI)

• 10.1002/qua.1419

start page

• 642

end page

• 648

volume

• 84

issue

• 6