NDLI: A comparison of PM3 semiempirical and B3LYP density functional methods for calculating carbon nanotube-hydrocarbon bond strengths

Content Provider	IEEE Xplore Digital Library
Author	Bolton, K. Gustavsson, S. Rosen, A.
Copyright Year	2003
Description	Author affiliation: Dept. of Exp. Phys., Goteborg Univ., Sweden (Bolton, K.; Gustavsson, S.; Rosen, A.)
Abstract	Carbon nanotube-hydrocarbon bond strengths are calculated using PM3 semiempirical and B3LYP density functional theories for various nanotube structures, link heteroatoms and hydrocarbon structures. Comparison of the results show that the same trends in bond strengths are obtained from the two theories. However, the magnitude of bond strengths, as well as the magnitude in the change in bond strengths when changing nanotube structures, link atom or hydrocarbon structures, does depend on the theory used in the calculation. Hence, calculations based on PM3 theory should focus solely on trends and not on quantitative results.
Sponsorship	IEEE Nanotechnol. Council IEEE Region 6 Western USA
Starting Page	615
Ending Page	618
File Size	368514
Page Count	4
File Format	PDF
ISBN	0780379764
DOI	10.1109/NANO.2003.1230987
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2003-08-12
Publisher Place	USA
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Carbon nanotubes Hydrocarbons Bonding Physics Human computer interaction Ice surface Density functional theory Nanostructures Chemical hazards Kinetic theory
Content Type	Text
Resource Type	Article

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A comparison of PM3 semiempirical and B3LYP density functional methods for calculating carbon nanotube-hydrocarbon bond strengths