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Covalent attachments of boron nitride nanotubes through a carboxylic linker: Density functional studies
Institution:1. Faculté des Sciences de Tunis, Laboratoire de Physique de la Matière Condensée, Université Tunis el Manar 2092, Tunisia;2. Université de la Manouba, Institut Supérieur des Arts Multimédia de la Manouba, la Manouba 2010, Tunisia;3. Université de Lyon, Université Claude Bernard Lyon 1, CNRS, Institut Lumière Matière, Villeurbanne cedex 69622, France;4. Departament de Ciencia de Materiales i Química Física & Institut de Química Teorica i Computacional, Universitat de Barcelona, Barcelona 08028, Spain;5. Institució Catalana de Recerca i Estudis Avançats (ICREA), Barcelona 08010, Spain
Abstract:Properties of attached boron nitride (BN) nanotubes based on linking two zigzag nanotubes through a carboxylic (–(Cdouble bondO)O–) linker were investigated by performing density functional theory (DFT) calculations. The linking boron and nitrogen atoms at the edges of two zigzag BN nanotubes were linked to the –(C]O)O– linker to make possible the attachments of two BN nanotubes together. Total energies, energy gaps, dipole moments, linking bond lengths and angles, and quadrupole coupling constants were obtained for the optimized structures to determine the properties of the attached BN nanotubes. The results indicated that different properties could be seen for the investigated models based on their linking status. For quadrupole coupling constants, the most significant changes of parameters were observed for the linking atoms among the investigated models of attached BN nanotubes.
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