Standard enthalpies of formation of finite-length (5,5) single-walled carbon nanotube

Sun, Chenghua, Lu, Gaoqing and Cheng, Huiming (2008) Standard enthalpies of formation of finite-length (5,5) single-walled carbon nanotube. Journal of Nanoparticle Research, 10 6: 1037-1043. doi:10.1007/s11051-007-9335-2

Author Sun, Chenghua
Lu, Gaoqing
Cheng, Huiming
Title Standard enthalpies of formation of finite-length (5,5) single-walled carbon nanotube
Journal name Journal of Nanoparticle Research   Check publisher's open access policy
ISSN 1388-0764
Publication date 2008-08-01
Year available 2008
Sub-type Article (original research)
DOI 10.1007/s11051-007-9335-2
Open Access Status
Volume 10
Issue 6
Start page 1037
End page 1043
Total pages 7
Editor M. C. Roco
Place of publication Netherlands
Publisher Springer Netherlands
Language eng
Subject C1
030206 Solid State Chemistry
850606 Hydrogen Storage
Abstract Standard enthalpies of formation (Delta H-f(0)) of finite-length ( 5, 5) single- walled carbon nanotubes ( SWNTs) are calculated with the framework of density functional theory. Approximate expressions of (Delta H-f(0)) have been proposed for both H-terminated and C30- capped ( 5, 5) SWNTs, based upon which the calculated values of (Delta H-f(0)) have been reproduced within several kilocalories per mole. It is also found that standard enthalpies of formation contributed by per carbon, Delta H-f(0) (C), oscillate with the increment of the cluster size, suggesting the dependence of the relative stability on the axial length.
Keyword Standard enthalpy of formation
Carbon nanontube
Modeling and simulation
Density function theory
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

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