Carbon the 6th element in the periodic tables has always remains a fascinating material to the researcher and technologist. Diamond, graphite, fullerenes, carbon nanotubes and newly dis‐ covered graphene are the most studied allotropes of the carbon family. The significance of the these material can be understand as the discovery of fullerene and graphene has been awarded noble prizes in the ye...

The van der Waals coefficients between quasispherical nanostructures can be modeled accurately and analytically by those of classical solid spheres (for nanoclusters) or spherical shells (for fullerenes) of uniform valence electron density, with the true static dipole polarizability. Here, we derive analytically and confirm numerically from this model the size dependencies of the van der Waals ...

Recent advances in nanotechnology have enabled the synthesis and characterization of nanomaterials suitable for applications in the ̄eld of biology and medicine. Due to their unique physicochemical properties, carbon-based nanomaterials such as fullerenes, metallofullerenes, carbon nanotubes and graphene have been widely investigated as multifunctional materials for applications in tissue engine...

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...

A fullerene is any molecule composed entirely of carbon, in the form of a hollow sphere, ellipsoid, or tube. Spherical fullerenes are also called buckyballs, and they resemble the balls used in Association Football. Cylindrical ones are called carbon nanotubes or buckytubes. Fullerenes are similar in structure to graphite, which is composed of stacked graphene sheets of linked hexagonal rings; ...