Reactivities of Sites on (5,5) Single-Walled Carbon Nanotubes with and without a Stone-Wales Defect

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• 作者：T. C. Dinadayalane ; Jane S. Murray ; Monica C. Concha ; Peter Politzer ; Jerzy Leszczynski
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2010
• 出版时间：April 13, 2010
• 年：2010
• 卷：6
• 期：4
• 页码：1351-1357
• 全文大小：295K
• 年卷期：v.6,no.4(April 13, 2010)
• ISSN：1549-9626

文摘

The reactivities of various carbon sites on (5,5) single-walled carbon nanotubes (SWCNT) of C₇₀H₂₀ with and without a Stone-Wales defect have been predicted computationally. The properties determined include the average local ionization energy _s(r) and pyramidalization angle θ_P on the surfaces of the bare tubes, the chemisorption energies, bond lengths, stretching frequencies for chemisorbed H and F atoms, and the effects of H and F chemisorption upon the HOMO−LUMO energy gaps. There is a good correlation between the minima of the local ionization energy and the chemisorption energies at different carbon sites, indicating that _s(r) provides an effective means for rapidly and inexpensively assessing the relative reactivities of the carbon sites of SWCNTs. The pyramidalization angle (θ_P), which is a measure of local curvature, also shows a relationship to site reactivity. The most reactive carbon site, identified by having the lowest _s(r) and largest θ_P, is in the Stone-Wales defect region, which also has the least reactive carbon site, having the highest _s(r) and smallest θ_P. The presence of a Stone-Wales defect and also by H and F chemisorption decreased the HOMO−LUMO gap of (5,5) SWCNT.