Solubility of aminotriethylene glycol functionalized single wall carbon nanotubes: A density functional based tight binding molecular dynamics study

Abstract

Pristine CNTs are exemplary hydrophobic solutes; properly functionalized CNTs can be seen as hydrophilic ones. The solubility of aminotriethylene glycol (ATG) functionalized single walled carbon nanotubes (fSWCNTs) were examined using density functional based tight binding method. According to the dynamics study, the ATG-fSWCNTs interaction energies (IE) and diffusion coefficients (D) are diameter dependent. As the diameter of the (n,0) tube is incrementally increased, a distinguishable pattern is observed, specifically the IE of the ATG-fSWCNT in water is quite higher for n that is an integral multiple of three (n = 9,12,15) while the D is lower due to its π bonding structures. In general, the metallic ATG functionalized nanotube possess a higher IE and a much lower D in aqueous media.

Hydrogen Arrangements on Defective Quasi-Molecular BN Fragments

“…BNNTs are indeed not conductive irrespective of their morphological properties, 6,7 whereas CNTs are conductive and show band gap changes with the change in the nanotube diameter size. 8 Several nanostructured h-BN compounds with a lattice characterized by the hexagonal symmetry have been synthesized: nanosheets, 9,10 nanocones, 11 nanotubes, 12 nanohorns, 13 and nanorods 14 as well as several nanostructured objects, collectively named nanoflakes.…”

Theoretical investigation of an acid catalyst for viable release of H2 from BN nanotubes: A local pair natural orbital coupled cluster approach

“…The correlation‐fitting def2‐TZVPP/C auxiliary basis set is used, along with the coulomb‐fitting def2/J basis set, to accelerate the DLPNO‐CCSD(T) calculations. For solvent corrections to coupled cluster electronic energies, the conductor‐like polarized continuum model (CPCM) (dielectric constant = 36.6, refractive index = 1.344 for acetonitrile) [ 26 ] as implemented in ORCA 4.1 [ 27 ] is utilized. Thermal (Temperature = 298.15 K) and nonthermal corrections were obtained from B3LYP frequency calculations.…”

First-Principles Study of 3d Transition-Metal-Atom Adsorption onto Graphene Embedded with the Extended Line Defect

“…And graphenes with LD are semiconductors with a reduced band gap. , In our previous investigation, the electronic and mechanical properties of graphene with LD consisting of squares and octagons have been predicted . The LD could introduce defective states in the original forbidden band gap. , And the valance band maximum (VBM) and the conduction band minimum (CBM), which are usually relative to the chemical active sites, are also transferred from the edge sites to the LD atoms. − When the TM atoms adsorb on graphene, they intend to adsorb at these defective sites with high chemical active properties of the graphene. − ,, Salmeron found that water could split graphene and intercalates . Cheng investigated single TM atom adsorption on graphene. − Researchers have only recently focused on the single TM atom adsorption on graphene sheet in their work, but the topological, structural, magnetic, and electronic properties of the TM atom adsorption on graphene are still unknown.…”