Quantum chemical AM1 study of growth mechanisms of fullerenes: A facile C2 insertion technique

Ying Ting Lin, Rama K. Mishra, Shyi Long Lee*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

Insertion of a C2 molecule (fragment) into the cavity of a hexagonal belt containing 10 hexagons generates a honeycomb lattice (C42H16) and two hydrocarbons containing one and two pairs of {7,5} ring pairs. The vibrational frequency analysis reveals that the hydrocarbon having only one {7,5} ring pair behaves as a transition-state-like structure. The generation of the hydrocarbon containing two {7,5} ring pairs appears to be an innate process compared with the honeycomb lattice when the C2 fragment is inserted into the vacant space of the hexagonal belt. A very small amount of excitation energy (0.0108 kcal/mol) is required for the annihilation of a {7,5} ring pair to a {6,5} ring pair. Considering two common frames, the motion of the {7,5} and {6,5} ring pairs are studied. The motion of these ring pairs are found to be so natural that there is an insignificant change in the property-like second-order hyperpolarizability ((γ)).

Original languageEnglish (US)
Pages (from-to)3151-3155
Number of pages5
JournalJournal of Physical Chemistry B
Volume103
Issue number16
DOIs
StatePublished - Apr 22 1999

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

Fingerprint

Dive into the research topics of 'Quantum chemical AM1 study of growth mechanisms of fullerenes: A facile C<sub>2</sub> insertion technique'. Together they form a unique fingerprint.

Cite this