Impact of vacancy defects in single-walled carbon nanotube on the structural properties of covalently attached aromatic diisocyanates
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- 作者：Mariana Kozlowskaa ; Jakub Goclonb ; jakub.goclon@fau.de" class="auth_mail" title="E-mail the corresponding author ; Pawel Rodziewicza
- 关键词：4 ; 4&prime ; -Methylene diphenyl diisocyanate ; MDI ; Toluene-2 ; 4-diisocyanate ; TDI ; Carbon nanotubes ; Ab initio molecular dynamics ; Covalent functionalisation
- 刊名：Applied Surface Science
- 出版年：2016
- 出版时间：30 January 2016
- 年：2016
- 卷：362
- 期：Complete
- 页码：1-10
- 全文大小：3520 K
文摘
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Vacancy-defective SWCNTs(10,0) with covalently attached 4,4′-MDI and 2,4-TDI molecules are analysed.
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DFT static calculations and Car–Parrinello molecular dynamics simulations are used.
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Structural rearrangements of aromatic diisocyanates on defective SWCNT(10,0).