stabilities and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized (8,0) zigzag and (4,4) armchair carbon nanotubes (cnts) complexes in water were studied using density functional theory (dft) calculations. two attachments namely the sidewall- and tip-attachments are considered for the model constructions. calculations of the total electronic energy (et) and ...

In this study, kinetics and mechanism of the sulfur dioxide adsorption on the single-walled carbon nanotubes (CNT) are investigated. Three single-walled carbon nanotubes, including the armchair (6,6), chiral (6,5) and zigzag (6,0) CNTs were chosen as the models and the different orientations of SO2 molecule relative to the CNT axis were considered. The B3LYP functional within the 6-3...

In this work the conduction of ion-water solution through two discrete bundles of armchair carbon and silicon carbide nanotubes, as useful membranes for water desalination, is studied. In order that studies on different types of nanotubes be comparable, the chiral vectors of C and Si-C nanotubes are selected as (7,7) and (5,5), respectively, so that    a similar volume of fluid is investigated ...

We study by density functional and large scale tight-binding transport calculations the electronic structure, magnetism and transport properties of the recently proposed graphene ribbons with edges rolled to form nanotubes. Edges with armchair nanotubes present magnetic moments localized either in the tube or the ribbon and metallic or half-metallic character, depending on the symmetry of the j...

We study the electromechanical response of Janus transition metal dichalcogenide (TMD) nanotubes from first principles. In particular, considering both armchair and zigzag variants twenty-seven select TMD nanotubes, we determine change in bandgap charge carriers' effective mass upon axial torsional deformations using density functional theory (DFT). observe that metallic remain unaffected, wher...

A simple (non overlapping) region of the hexagonal tessellation of the plane is uniquely determined by its boundary. This seems also to be true for “regions” that curve around and have a simple overlap. However, Guo, Hansen and Zheng [3] constructed a pair of non isomorphic (self-overlapping) regions of the hexagonal tessellation which have the same boundary. These regions overlapped themselves...

We study by density functional and large scale tight-binding transport calculations the electronic structure, magnetism and transport properties of the recently proposed graphene ribbons with edges rolled to form nanotubes. Edges with armchair nanotubes present magnetic moments localized either in the tube or the ribbon and metallic or half-metallic character, depending on the symmetry of the j...

We study the effect of torsional deformations on electronic properties single-walled transition metal dichalcogenide (TMD) nanotubes. In particular, considering forty-five select armchair and zigzag TMD nanotubes, we perform symmetry-adapted Kohn–Sham density functional theory calculations to determine variation in bandgap effective mass charge carriers with twist. find that metallic nanotubes ...