Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

5-2002

Journal or Book Title

Journal of the American Chemical Society

Volume

124

Issue

21

First Page

6144

Last Page

6152

DOI

10.1021/ja012301u

Abstract

The structures at the Hartree−Fock level, as well as the energetics, are reported for the unsaturated system C36H16, its Si-doped analogue C32Si4H16, and several smaller, unsaturated fragments. Structural effects on the electronic distribution are discussed in terms of a localized orbital energy decomposition. The standard heats of formation are calculated based on homodesmic and isodesmic reactions and the G2(MP2,SVP) method with a valence double-ζ plus polarization basis. The origin of the observed explosion of the all-carbon system (C36H16) to form carbon nanotubes was investigated by exploring a possible initial reactive channel (dimerization), which could lead to the formation of the observed onion-type nanostructures.

Comments

Reprinted (adapted) with permission from Journal of the American Chemical Society 124 (2002): 6144, doi:10.1021/ja012301u. Copyright 2002 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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