Electronic properties of single-walled carbon nanotubes inside cyclic supermolecules

Article Abstract:

Density functional theory (DFT) is used to explore different ways for manipulating carbon nanotubes (CNTs) with cyclic supermolecules and electronic structure calculations are performed for the single-walled carbon nanotubes (SWNTs) complexed with crown ethers as well as for the SWNT with beta-cyclodextrin. The conductivity change has suggested that properly activated CNT-rotaxanes might be used as chemical sensors, where the presence of the macrocycle enables a more specific binding site for the target molecule that in the case of a pristine nanotube.

Cyclic compounds

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Structures and electronic properties of peanut-shaped dimers and carbon nanotubes

Article Abstract:

The structures and electronic properties of peanut-shaped dimers and carbon nanotubes constructed from C60 molecules are investigated using ab initio self-consistent field molecular and crystal orbital methods based on the density-functional theory. The calculations show that the formation of peanut-shaped structures without octagonal carbon rings is energetically favorable.

Dimer acids

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Structural and electronic properties of fluorinated Boron nitride nanotubes

Article Abstract:

The effects of F doping on the structural and electronic properties of the (5, 5) single-walled boron nitride nanotube (BNNT) are investigated by using the density functional theory method. The chemiadsorption of F maintains the hexagonal BN network, increases the lattice constant, and introduces acceptor impurity states.

Adsorption, Boron nitride

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