in this research at the first enalapril drug and its fullerene derivative were optimized. nbo calculations and nmr for the complexes were carried out at the b3lyp/6-31g* quantum chemistry level. different parameters such as energy levels, the amount of chemical shift in different atoms, the amount of homo/lumo, chemical potential (µ ), chemical hardness (η), the coefficients of hybrid bonds (π,...

Up to now, various empty carbon fullerenes with different magic number "n", such as C10, Cow Cm, Cso,Cis** Cm and so on. have been obtained. The calix[n]arenes are a class of chalice-like rnacrocyclicmolecules that have attracted widespread attention as complex molecules with liquid crystal behaviors.These classes of compounds are cyclic ohgomers synthessid by condensation of a para-alkylated p...

Within the wr-orbital axis vector theory, the total rehybridization required for closure of the fullerenes is approximately conserved. This result allows the development of a structure-based index of strain in the fullerenes, and it is estimated that about 80 percent of the heat of formation of the carbon atoms in C60 may be attributed to a combination of v strain and steric inhibition of reson...

In this paper, we examine the possibility of utilizing non-concentric nested fullerenes C60@CN , where N = 240, 540, 960 and 1500 as nano-oscillators for future nanoelectromechanical applications, such as vibration sensing and energy harvesting devices. We assume that the interactions between a fullerene C60 and a larger fullerene CN are dominated by the van der Waals forces which can be modele...

Bundles of single-walled nanotubes are promising candidates for storage of hydrogen, methane, and other hydrogen-rich molecules, but experiments are hindered by nonuniformity of the tubes. We overcome the problem by investigating methane adsorption on aggregates of fullerenes containing up to six C(60); the systems feature adsorption sites similar to those of nanotube bundles. Four different ty...

We present a paradigm in constructing very stable, faceted nanotube and fullerene structures by laterally joining nanoribbons or patches of different planar phosphorene phases. Our ab initio density functional calculations indicate that these phases may form very stable, nonplanar joints. Unlike fullerenes and nanotubes obtained by deforming a single-phase planar monolayer at substantial energy...

Here, we report the growth of homogenously horizontally aligned single wall carbon nanotubes on stable temperature cut single crystal quartz using chemical vapor deposition with controllable yield and length from binary metallic mixtures as well as fullerene derivatives. We manage the yield and length of the as-grown tubes on stable temperature cut single crystal quartz by controlling the surfa...

We are studying the application of the electron cyclotron resonance ion source (ECRIS) for the new materials production on nano-scale. Our main target is the endohedral fullerenes. There are several promising approaches to produce the endohedral fullerenes using an ECRIS. One of them is the ion-ion collision reaction of fullerenes and aliens ions to be encapsulated in the mixture plasma of them...

Thermal conductivity of a s10,10d carbon nanotube filled with C60 fullerenes (or a peapod) is computed using direct molecular-dynamics simulations with the Tersoff-Brenner potential for C-C bonding interactions and the van der Waals potential for nonbonding interactions. The temperature-dependent thermal conductivity of the peapod, while showing qualitatively similar behavior to that of an unfi...

Fullerenes are carbon spheres presently being pursued globally for a wide range of applications in nanomedicine. These molecules have unique electronic properties that make them attractive candidates for diagnostic, therapeutic and theranostic applications. Herein, the latest research is discussed on developing fullerene-based therapeutics as antioxidants for inflammatory diseases, their potent...