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Defect directional curvature KD-def was proposed as a reasonable criterion for the reactivities and adduct structures at the defective region of single-walled carbon nanotubes (SWCNTs). B3LYP/6-31G* calcWations for the [2 + 1] and [1 + 1] additions of a series of 11-layer (n, n) (n = 4-8) and six-layer (10,0) SWCNTs with Stone-Wales defects showed that the KD-def or it, mean KM-def was a good index to judge the adduct structures and the reactivities. Adducts of the [2 + 1] additions were divided into two types: one was the adduct with the C-X-C configuration and corresponding to the large KD-def and the large binding energy, and another was the adduct with the closed -3MR structure and corresponding to the small KD-def and the small binding energy. It must be pointed out that, besides mainly relying on the KD-def, the adduct structures and the reactivities of the [2 + 1] additions had been weakly affected by topologic structures. The calculated results for the [1 + 11 additions of the 11-layer (5,5) SWCNT with defect A revealed that the binding energies monotonously increased with the KM-def. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109: 668-678, 2009
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INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ISSN: 0020-7608
Year: 2009
Issue: 4
Volume: 109
Page: 668-678
1 . 3 1 5
JCR@2009
2 . 3 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:2
CAS Journal Grade:1
Cited Count:
WoS CC Cited Count: 5
SCOPUS Cited Count: 5
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 0
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