ABSTRACT
Adsorption of three heavy metals (Ni, Pd, Cd) onto (10,0) single-walled carbon nanotube (SWCNT) was investigated using density functional theory (DFT). Metals were adsorbed to both inside and outside of SWCNT and their structures and electronic properties [e.g., band structures and density of states (DOS)] were calculated and compared. The effects of substituting one carbon atom of the nanotube with these metals were also investigated. Formation energy results showed that adsorption inside and outside the nanotube is energetically favored. Significant changes were observed in the electronic properties of SWCNT after Ni and Pd adsorptions, and the nanotube changes from being a semi-conductor to a metallic conductor. However, the conductivity did not change markedly after Cd adsorption, indicating its physical adsorption to the nanotube. Spin polarized calculations showed that nickel adsorption inside and outside SWCNT induces magnetization of the system. Different electronic properties were obtained after adsorption of Pd atoms to different sides of SWCNT. Partial DOS were also applied to interpret the changes in electronic properties more precisely.
ABSTRACT
The behavior of the carbon monoxide (CO) adsorbed on the external surface of H-capped (6,0) zigzag single-walled aluminum nitride nanotube (AlNNT) was studied using parallel and transverse electric field (strengths 0-140 × 10(-4) a.u.) and density functional calculations. The calculated adsorption energies of the CO/AlNNT complex increased with increasing parallel electric field intensity, whereas the adsorption energy values at the applied transverse electric field show a significant reverse trend. The calculated adsorption energies of the complex at the applied parallel electric field strengths increased gradually from -0.42 eV at zero field strength to -0.80 eV at a field strength of 140 × 10(-4) a.u. The considerable changes in the adsorption energies and energy gap values generated by the applied parallel electric field strengths show the high sensitivity of the electronic properties of AlNNT towards the adsorption of CO on its surface. Analysis of structural parameters indicates that the nanotube is resistant to external electric field strengths. The dipole moment variations in the complex show a significant change in the presence of parallel and transverse electric fields, which results in much stronger interactions at higher electric field strengths. Additionally, the natural bond orbital charges, quantum molecular descriptors, and molecular orbital energies of the complex show that the nanotube can absorb CO molecule in its pristine form at a high applied parallel electric field, and that the nanotube can be used as a CO storage medium.
ABSTRACT
In the title compound, C(19)H(11)NO(3), the isoindolinone ring system is approximately planar with a maximum atomic deviation of 0.071â (1)â Å and the five-membered ring of the dihydro-benzo[g]indol-3-one unit assumes an envelope conformation. The naphthalene ring system makes a dihedral angle of 39.47â (4)° with the mean plane of the isoindolinone system. Inter-molecular O-Hâ¯O and C-Hâ¯O hydrogen bonding helps to stabilize the crystal structure.
ABSTRACT
The crystal structure of the title Schiff base compound, C(16)H(16)N(2)O(3), is characterized by chains of mol-ecules linked by inter-molecular N-Hâ¯O hydrogen bonds running along the c axis. Further stabilization is provided by weak C-Hâ¯O contacts. The dihedral angle between the aromatic rings is 38.31â (7)°.
