In recent years, Nano technology and its application have moved to discovering chemicaltherapy drugs. Research, development for finding new targets in tumors, targeting methodsand stabilizing the nano particle in targeted cells is based on drug delivery and its crucialeffect. Examining the computational controlled drug delivery by graphene sheets has becomevery significant due to numerous side ...

In this work we have calculated the electronic states of the trans-polyacetylene (t-PA) molecule within the framework of Density Functional Theory (DFT). For this purpose we have used SIESTA code based on the DFT within the Local Density Approximation (LDA). Fully self-consistent Kohn-Sham functional was performed. We used the Ceperley-Alder (CA) form of the exchange-correlation Potential in LD...

We consider the effect of Coulomb interactions on the average density of states (DOS) of disordered low-dimensional metals for temperatures T and frequencies ω smaller than the inverse elastic life-time 1/τ0. Using the fact that long-range Coulomb interactions in two dimensions (2d) generate ln singularities in the DOS ν(ω) but only ln-singularities in the conductivity σ(ω), we can re-sum the m...

In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

polycyclic aromatic hydrocarbons (such as, anthracene, benzo[a]pyrene and so on) are non-polar, hydrophobic compounds, which are not ionized. they are only slightly soluble in water. they are very dangerous compounds in the environment. the single-walled carbon nanotube (swnt) is used for removal and conversion of anthracene to low-risk products. in this study, electron transfer between anthrac...

The structural, electronic and magnetic properties of Fe bulk and the monatomic Fe-nano wire has been theoretically investigated within the full potential linearized augmented plane wave (FP-LAPW) based on density functional theory (DFT). This work is a comparative study of Fe-bulk and the 1D Fe chain. A most commonly adopted GGA approximation is use for electron exchange correlation. In our ca...

We investigate the mutual influence of impurities in two-dimensional d-wave superconductors involving selfconsistent solutions of the Bogoliubov-de Gennes equations. The local order parameter suppression, the local density of states (LDOS) as well as the interference of impurity-induced structures are analyzed. We employ an impurity position averaging scheme for the DOS that does not neglect th...