Amino acids interacting with defected carbon nanotubes: ab initio calculations

Abstract

The adsorption of a number of amino acids on a defected single-walled carbon nanotube (SWCNT) is investigated by using the density-functional theory (DFT) calculations. The adsorption energies and equilibrium distances are calculated for various configurations such as amino acid attaching to defect sites heptagon, pentagon and hexagon in defective tube and also for several molecular orientations with respect to the nanotube surface. The results showed that amino acids prefer to be physisorbed on the outer surface of the defected nanotube with different interaction strength following the hierarchy histidine > glycine > phenylalanine > cysteine. Comparing these findings with those obtained for perfect SWCNTs reveals that the adsorption energy of the amino acids increase for adsorption onto defected CNTs. The adsorption nature has also been evaluated by means of electronics structures analysis within the Mulliken population and DOS spectra for the interacting entities.

Keywords

• Amino acids
• SWCNTs
• Defects
• Adsorption
• Density functional theory