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Nanomechanical properties and phase transitions in a double-walled (5,5)@(10,10) carbon nanotube: ab initio calculations

✍ Scribed by A. M. Popov; Yu. E. Lozovik; A. S. Sobennikov; A. A. Knizhnik

Book ID: 111439377
Publisher: Springer
Year: 2009
Tongue: English
Weight: 261 KB
Volume: 108
Category: Article
ISSN: 1063-7761
DOI: 10.1134/s1063776109040104

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## Abstract The calculated difference in the standard heat of formation Δ Δ~f~H°(298.15) of __n__‐ and __i__‐C~4~__H__~3~^•^ free radicals is 37.9 kJ mol^−1^ for G3MP2B3 and 45.0 kJ mol^−1^ for CCSD(T)‐CBS (W1U) calculations, which seems to preclude the direct even‐carbon radical pathway to benzene