Ab initio study of chemical bond interactions between covalently functionalized carbon nanotubes via amide,ester and anhydride linkages |
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| Affiliation: | 1. Centre for Research on Microelectronics and Nanotechnology, Sousse Technology Park, Tunisia;2. Normandie Univ, France;3. UNICAEN, CIMAP, F-14032, France;4. ENSICAEN, CIMAP, F-14050, France;5. CNRS, UMR 6252, CIMAP, F-14032, France;6. CEA, UMR 6252, CIMAP, F-14032, France;1. Instituto de Polímeros e Compósitos/I3N, Universidade do Minho, 4800-058 Guimarães, Portugal;2. Centro de Química, Universidade do Minho, 4710-057 Braga, Portugal;3. Departamento de Informática, Centro ALGORITMI, Universidade do Minho, 4710-057 Braga, Portugal;4. Instituto Nacional del Carbón, INCAR-CSIC, Apartado 73, 33080 Oviedo, Spain;1. Department of Materials Science and Engineering, Delft University of Technology, The Netherlands;2. Faculty of Aerospace Engineering, Delft University of Technology, Kluyverweg 1, 2629 HS, Delft, The Netherlands;1. Dept. Materials Science and Engineering, Drexel University, USA;2. Dept. of Materials Science and Engineering, Texas A&M University, USA |
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| Abstract: | In this paper, we have investigated the chemical bond interactions between covalently functionalized zigzag (5,0) and (8,0) SWCNT–SWCNT via various covalent linkages. Side-to-side junctions connected via amide, ester and anhydride linkages were particularly studied. The geometries and energy of the forming reaction were investigated using first-principles density functional theory. Furthermore, the band structures and the total density of states (DOS) of the junctions have also been analyzed. Our results show that several promising structures could be obtained by using chemical connection strategy and particularly the junctions formed by coupling amino functionalized SWCNT and carboxylic acid functionalized SWCNT was more favorable. |
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| Keywords: | Carbon nanotubes Chemical bond interactions Functional group Ab initio |
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