In this research, the influence of structure on the tensile properties of single- walled carbon nanotubes (CNTs) is evaluated using molecular mechanics technique and finite element method. The effects of diameter, length and chiral angle on elastic modulus and Poisson’s ratio of armchair, zigzag and chiral structures are investigated. To simulate the CNTs, a 3D FEM code is developed using the A...

Chemical compounds and drugs are often modelled as graphs (for example, Polyhex Nanotubes and Dendrimer Nanostar) where each vertex represents an atom of molecule and covalent bounds between atoms are represented by edges between the corresponding vertices. This graph derived from a chemical compounds is often called its molecular graph and can be different structures. The edge Wiener index of ...

We demonstrate numerically that armchair graphene nanoribbons can support vibrational localized states in the form of surface solitons. Such localized states appear through self-localization of the vibrational energy along the edge of the graphene nanoribbon, and they decay rapidly inside the structure. We find five types of such solitary waves including in-plane and out-of-plane edge breathers...

the wiener polarity index wp(g) of a molecular graph g of order n is the number ofunordered pairs of vertices u, v of g such that the distance d(u,v) between u and v is 3. in anearlier paper, some extremal properties of this graph invariant in the class of catacondensedhexagonal systems and fullerene graphs were investigated. in this paper, some new bounds forthis graph invariant are presented....

First principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and liquid phases using density functional theory (DFT) method. Computational chemistry simulations were carried out to compare calculated quantum chemical parameters for gallates derivatives. All calculations were performed using DMol3 code which is based on DFT. The Doubl...

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 ...

Using the Landauer-Büttiker formalism, we calculate the effect of structural twist on electron transport in conducting carbon nanotubes. We demonstrate that even a localized region of twist scatters the propagating π electrons and induces the opening of a (pseudo-) gap near the Fermi level. The subsequent conductance reduction may be compensated by an applied axial magnetic field, leading to a ...

Carbon nanotubes (CNTs) are allotropes of carbon with a cylindrical nanostructure. Nanotubes have been synthesized with length-to-diameter ratio of up to 132,000,000 : 1, which is significantly greater than any other material. These cylindrical carbon molecules have novel properties which make them potentially useful in many applications in nanotechnology, electronics, optics, and other fields ...