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.
Copyright Owner
American Chemical Society
Copyright Date
2002
Language
en
File Format
application/pdf
Recommended Citation
Glezakou, Vassiliki-Alexandra; Boatz, Jerry A.; and Gordon, Mark S., "Structure and Thermodynamics of Carbon and Carbon/Silicon Precursors to Nanostructures" (2002). Chemistry Publications. 416.
https://lib.dr.iastate.edu/chem_pubs/416
Comments
Reprinted (adapted) with permission from Journal of the American Chemical Society 124 (2002): 6144, doi:10.1021/ja012301u. Copyright 2002 American Chemical Society.